AD36951
113-59-7 | {3-[(9Z)-2-chloro-9H-thioxanthen-9-ylidene]propyl}dimethylamine
Manufacturer: A2B Chem
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CatalogNumber
AD36951
ChemicalName
{3-[(9Z)-2-chloro-9H-thioxanthen-9-ylidene]propyl}dimethylamine
CasNumber
113-59-7
MolecularFormula
C18H18ClNS
MolecularWeight
315.8602
MdlNumber
MFCD00869180
Smiles
CN(CC/C=C1/c2ccccc2Sc2c1cc(Cl)cc2)C
NscNumber
18720
Complexity
381
Covalently-bondedUnitCount
1
DefinedBondStereocenterCount
1
HeavyAtomCount
21
HydrogenBondAcceptorCount
2
RotatableBondCount
3
Xlogp3
5.2
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CatalogNumber: AD36951
ChemicalName: {3-[(9Z)-2-chloro-9H-thioxanthen-9-ylidene]propyl}dimethylamine
CasNumber: 113-59-7
MolecularFormula: C18H18ClNS
MolecularWeight: 315.8602
MdlNumber: MFCD00869180
Smiles: CN(CC/C=C1/c2ccccc2Sc2c1cc(Cl)cc2)C
NscNumber: 18720
Complexity: 381
Covalently-bondedUnitCount: 1
DefinedBondStereocenterCount: 1
HeavyAtomCount: 21
HydrogenBondAcceptorCount: 2
RotatableBondCount: 3
Xlogp3: 5.2
CatalogNumber:
AD36951
ChemicalName:
{3-[(9Z)-2-chloro-9H-thioxanthen-9-ylidene]propyl}dimethylamine
CasNumber:
113-59-7
MolecularFormula:
C18H18ClNS
MolecularWeight:
315.8602
MdlNumber:
MFCD00869180
Smiles:
CN(CC/C=C1/c2ccccc2Sc2c1cc(Cl)cc2)C
NscNumber:
18720
Complexity:
381
Covalently-bondedUnitCount:
1
DefinedBondStereocenterCount:
1
HeavyAtomCount:
21
HydrogenBondAcceptorCount:
2
RotatableBondCount:
3
Xlogp3:
5.2
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: [O-][N+](=O)c1ccc(cc1)Oc1ccc(cc1)c1ccc(cc1)Oc1ccc(cc1)[N+](=O)[O-]
NscNumber: __
Complexity: __
Covalently-bondedUnitCount: __
DefinedBondStereocenterCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
RotatableBondCount: __
Xlogp3: __
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
[O-][N+](=O)c1ccc(cc1)Oc1ccc(cc1)c1ccc(cc1)Oc1ccc(cc1)[N+](=O)[O-]
NscNumber:
__
Complexity:
__
Covalently-bondedUnitCount:
__
DefinedBondStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
RotatableBondCount:
__
Xlogp3:
__
CatalogNumber: AD36957
ChemicalName: 1,5-Dimethyl 3-(cyanomethyl)pentanedioate
CasNumber: 1709-26-8
MolecularFormula: C9H13NO4
MolecularWeight: 199.2038
MdlNumber: MFCD29043331
Smiles: N#CCC(CC(=O)OC)CC(=O)OC
NscNumber: __
Complexity: 235
Covalently-bondedUnitCount: 1
DefinedBondStereocenterCount: __
HeavyAtomCount: 14
HydrogenBondAcceptorCount: 5
RotatableBondCount: 7
Xlogp3: -0.2
CatalogNumber:
AD36957
ChemicalName:
1,5-Dimethyl 3-(cyanomethyl)pentanedioate
CasNumber:
1709-26-8
MolecularFormula:
C9H13NO4
MolecularWeight:
199.2038
MdlNumber:
MFCD29043331
Smiles:
N#CCC(CC(=O)OC)CC(=O)OC
NscNumber:
__
Complexity:
235
Covalently-bondedUnitCount:
1
DefinedBondStereocenterCount:
__
HeavyAtomCount:
14
HydrogenBondAcceptorCount:
5
RotatableBondCount:
7
Xlogp3:
-0.2
CatalogNumber: AD36958
ChemicalName: 1,5-Dimethyl 3-(cyanomethylidene)pentanedioate
CasNumber: 1709-25-7
MolecularFormula: C9H11NO4
MolecularWeight: 197.1879
MdlNumber: MFCD00019835
Smiles: COC(=O)CC(=CC#N)CC(=O)OC
NscNumber: 79877
Complexity: 277
Covalently-bondedUnitCount: 1
DefinedBondStereocenterCount: __
HeavyAtomCount: 14
HydrogenBondAcceptorCount: 5
RotatableBondCount: 6
Xlogp3: 0.3
CatalogNumber:
AD36958
ChemicalName:
1,5-Dimethyl 3-(cyanomethylidene)pentanedioate
CasNumber:
1709-25-7
MolecularFormula:
C9H11NO4
MolecularWeight:
197.1879
MdlNumber:
MFCD00019835
Smiles:
COC(=O)CC(=CC#N)CC(=O)OC
NscNumber:
79877
Complexity:
277
Covalently-bondedUnitCount:
1
DefinedBondStereocenterCount:
__
HeavyAtomCount:
14
HydrogenBondAcceptorCount:
5
RotatableBondCount:
6
Xlogp3:
0.3