S-[2-benzyl-3-[(1-hydroxy-6-methylsulfanylhexyl)amino]-3-oxopropyl] benzenecarbothioate

C24H31NO3S2 — CID 20540920

IUPACS-[2-benzyl-3-[(1-hydroxy-6-methylsulfanylhexyl)amino]-3-oxopropyl] benzenecarbothioate
SMILESCSCCCCCC(O)NC(=O)C(CSC(=O)c1ccccc1)Cc1ccccc1
InChIInChI=1S/C24H31NO3S2/c1-29-16-10-4-9-15-22(26)25-23(27)21(17-19-11-5-2-6-12-19)18-30-24(28)20-13-7-3-8-14-20/h2-3,5-8,11-14,21-22,26H,4,9-10,15-18H2,1H3,(H,25,27)
InChIKeyFVBITPCHIRLBRV-UHFFFAOYSA-N
MW445.65 g/mol
LogP4.78
Rot. Bonds13

About S-[2-benzyl-3-[(1-hydroxy-6-methylsulfanylhexyl)amino]-3-oxopropyl] benzenecarbothioate

S-[2-benzyl-3-[(1-hydroxy-6-methylsulfanylhexyl)amino]-3-oxopropyl] benzenecarbothioate (PubChem CID 20540920) has the molecular formula C24H31NO3S2 and a molecular weight of 445.65 g/mol. Its IUPAC name is S-[2-benzyl-3-[(1-hydroxy-6-methylsulfanylhexyl)amino]-3-oxopropyl] benzenecarbothioate.

Molecular Properties

Compound NameS-[2-benzyl-3-[(1-hydroxy-6-methylsulfanylhexyl)amino]-3-oxopropyl] benzenecarbothioate
PubChem CID20540920
Molecular FormulaC24H31NO3S2
Molecular Weight445.65 g/mol
Exact Mass445.17
IUPAC NameS-[2-benzyl-3-[(1-hydroxy-6-methylsulfanylhexyl)amino]-3-oxopropyl] benzenecarbothioate
SMILESCSCCCCCC(O)NC(=O)C(CSC(=O)c1ccccc1)Cc1ccccc1
InChIInChI=1S/C24H31NO3S2/c1-29-16-10-4-9-15-22(26)25-23(27)21(17-19-11-5-2-6-12-19)18-30-24(28)20-13-7-3-8-14-20/h2-3,5-8,11-14,21-22,26H,4,9-10,15-18H2,1H3,(H,25,27)
InChIKeyFVBITPCHIRLBRV-UHFFFAOYSA-N
XLogP4.78
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.65
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[3-[(1-hydroxy-4-methylsulfanylbutyl)amino]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propyl] benzenecarbothioate
CID 20540900
S-[(2S)-2-benzyl-3-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]amino]-3-oxopropyl] benzenecarbothioate
CID 12962730
2-benzyl-N-(1-hydroxy-4-methylsulfanylbutyl)-3-sulfanylpropanamide
CID 20540839
2-[[(2R)-2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]acetic acid
CID 11739812
(2S)-2-[[(2S)-2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-(4-pyrimidin-5-ylphenyl)propanoic acid
CID 139824276
(2S)-2-[[(2S)-2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[4-(furan-3-yl)phenyl]propanoic acid
CID 139824278
methyl 2-[[2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[4-(furan-2-yl)phenyl]propanoate
CID 19604177
2-[(2-benzyl-3-methylsulfanylpropanoyl)amino]pentanethioic S-acid
CID 151724625
methyl 2-[[2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-(4-pyrazin-2-ylphenyl)propanoate
CID 19604201
(2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3,3-diphenylpropanoic acid
CID 87951997
(2R)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-(methylsulfanylmethylsulfanyl)propanoic acid
CID 88519225
5-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]pentanoic acid
CID 18984331

Frequently Asked Questions

What is the IUPAC name of S-[2-benzyl-3-[(1-hydroxy-6-methylsulfanylhexyl)amino]-3-oxopropyl] benzenecarbothioate?
The IUPAC name of S-[2-benzyl-3-[(1-hydroxy-6-methylsulfanylhexyl)amino]-3-oxopropyl] benzenecarbothioate (CID 20540920) is S-[2-benzyl-3-[(1-hydroxy-6-methylsulfanylhexyl)amino]-3-oxopropyl] benzenecarbothioate.
What is the SMILES notation for S-[2-benzyl-3-[(1-hydroxy-6-methylsulfanylhexyl)amino]-3-oxopropyl] benzenecarbothioate?
The canonical SMILES for S-[2-benzyl-3-[(1-hydroxy-6-methylsulfanylhexyl)amino]-3-oxopropyl] benzenecarbothioate is CSCCCCCC(O)NC(=O)C(CSC(=O)c1ccccc1)Cc1ccccc1.
What is the InChIKey of S-[2-benzyl-3-[(1-hydroxy-6-methylsulfanylhexyl)amino]-3-oxopropyl] benzenecarbothioate?
The InChIKey is FVBITPCHIRLBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO3S2/c1-29-16-10-4-9-15-22(26)25-23(27)21(17-19-11-5-2-6-12-19)18-30-24(28)20-13-7-3-8-14-20/h2-3,5-8,11-14,21-22,26H,4,9-10,15-18H2,1H3,(H,25,27).
What are the key properties of S-[2-benzyl-3-[(1-hydroxy-6-methylsulfanylhexyl)amino]-3-oxopropyl] benzenecarbothioate?
S-[2-benzyl-3-[(1-hydroxy-6-methylsulfanylhexyl)amino]-3-oxopropyl] benzenecarbothioate has a molecular weight of 445.65 g/mol, XLogP of 4.78, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-benzyl-3-[(1-hydroxy-6-methylsulfanylhexyl)amino]-3-oxopropyl] benzenecarbothioate is sourced from PubChem (CID 20540920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).