AB72587
299-88-7 | Dibenzoyl thiamine
Manufacturer: A2B Chem
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CatalogNumber
AB72587
ChemicalName
Dibenzoyl thiamine
CasNumber
299-88-7
MolecularFormula
C26H26N4O4S
MolecularWeight
490.574
MdlNumber
MFCD00867787
Smiles
O=CN(/C(=C(SC(=O)c1ccccc1)/CCOC(=O)c1ccccc1)/C)Cc1cnc(nc1N)C
Complexity
750
Covalently-bondedUnitCount
1
DefinedBondStereocenterCount
1
HeavyAtomCount
35
HydrogenBondAcceptorCount
8
HydrogenBondDonorCount
1
RotatableBondCount
11
Xlogp3
3.8
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CatalogNumber: AB72587
ChemicalName: Dibenzoyl thiamine
CasNumber: 299-88-7
MolecularFormula: C26H26N4O4S
MolecularWeight: 490.574
MdlNumber: MFCD00867787
Smiles: O=CN(/C(=C(SC(=O)c1ccccc1)/CCOC(=O)c1ccccc1)/C)Cc1cnc(nc1N)C
Complexity: 750
Covalently-bondedUnitCount: 1
DefinedBondStereocenterCount: 1
HeavyAtomCount: 35
HydrogenBondAcceptorCount: 8
HydrogenBondDonorCount: 1
RotatableBondCount: 11
Xlogp3: 3.8
CatalogNumber:
AB72587
ChemicalName:
Dibenzoyl thiamine
CasNumber:
299-88-7
MolecularFormula:
C26H26N4O4S
MolecularWeight:
490.574
MdlNumber:
MFCD00867787
Smiles:
O=CN(/C(=C(SC(=O)c1ccccc1)/CCOC(=O)c1ccccc1)/C)Cc1cnc(nc1N)C
Complexity:
750
Covalently-bondedUnitCount:
1
DefinedBondStereocenterCount:
1
HeavyAtomCount:
35
HydrogenBondAcceptorCount:
8
HydrogenBondDonorCount:
1
RotatableBondCount:
11
Xlogp3:
3.8
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: OC(=O)[C@@H]([C@H](C(=O)O)OC(=O)c1ccccc1)OC(=O)c1ccccc1
Complexity: 483
Covalently-bondedUnitCount: __
DefinedBondStereocenterCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: 2.6
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
OC(=O)[C@@H]([C@H](C(=O)O)OC(=O)c1ccccc1)OC(=O)c1ccccc1
Complexity:
483
Covalently-bondedUnitCount:
__
DefinedBondStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
2.6
CatalogNumber: AB72589
ChemicalName: Dibenzyl (chloromethyl) phosphate
CasNumber: 258516-84-6
MolecularFormula: C15H16ClO4P
MolecularWeight: 326.7119
MdlNumber: MFCD16652586
Smiles: ClCOP(=O)(OCc1ccccc1)OCc1ccccc1
Complexity: 302
Covalently-bondedUnitCount: 1
DefinedBondStereocenterCount: __
HeavyAtomCount: 21
HydrogenBondAcceptorCount: 4
HydrogenBondDonorCount: __
RotatableBondCount: 8
Xlogp3: 3.2
CatalogNumber:
AB72589
ChemicalName:
Dibenzyl (chloromethyl) phosphate
CasNumber:
258516-84-6
MolecularFormula:
C15H16ClO4P
MolecularWeight:
326.7119
MdlNumber:
MFCD16652586
Smiles:
ClCOP(=O)(OCc1ccccc1)OCc1ccccc1
Complexity:
302
Covalently-bondedUnitCount:
1
DefinedBondStereocenterCount:
__
HeavyAtomCount:
21
HydrogenBondAcceptorCount:
4
HydrogenBondDonorCount:
__
RotatableBondCount:
8
Xlogp3:
3.2
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: O=C(OCc1ccccc1)OCc1ccccc1
Complexity: __
Covalently-bondedUnitCount: __
DefinedBondStereocenterCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: __
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
O=C(OCc1ccccc1)OCc1ccccc1
Complexity:
__
Covalently-bondedUnitCount:
__
DefinedBondStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
__