S-[3-[(1-hydroxy-4-methylsulfanylbutyl)amino]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propyl] benzenecarbothioate

C23H26F3NO3S2 — CID 20540900

IUPACS-[3-[(1-hydroxy-4-methylsulfanylbutyl)amino]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propyl] benzenecarbothioate
SMILESCSCCCC(O)NC(=O)C(CSC(=O)c1ccccc1)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H26F3NO3S2/c1-31-13-5-8-20(28)27-21(29)18(15-32-22(30)17-6-3-2-4-7-17)14-16-9-11-19(12-10-16)23(24,25)26/h2-4,6-7,9-12,18,20,28H,5,8,13-15H2,1H3,(H,27,29)
InChIKeyXPFXWMTVPXZYKQ-UHFFFAOYSA-N
MW485.59 g/mol
LogP5.02
Rot. Bonds11

About S-[3-[(1-hydroxy-4-methylsulfanylbutyl)amino]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propyl] benzenecarbothioate

S-[3-[(1-hydroxy-4-methylsulfanylbutyl)amino]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propyl] benzenecarbothioate (PubChem CID 20540900) has the molecular formula C23H26F3NO3S2 and a molecular weight of 485.59 g/mol. Its IUPAC name is S-[3-[(1-hydroxy-4-methylsulfanylbutyl)amino]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propyl] benzenecarbothioate.

Molecular Properties

Compound NameS-[3-[(1-hydroxy-4-methylsulfanylbutyl)amino]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propyl] benzenecarbothioate
PubChem CID20540900
Molecular FormulaC23H26F3NO3S2
Molecular Weight485.59 g/mol
Exact Mass485.13
IUPAC NameS-[3-[(1-hydroxy-4-methylsulfanylbutyl)amino]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propyl] benzenecarbothioate
SMILESCSCCCC(O)NC(=O)C(CSC(=O)c1ccccc1)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H26F3NO3S2/c1-31-13-5-8-20(28)27-21(29)18(15-32-22(30)17-6-3-2-4-7-17)14-16-9-11-19(12-10-16)23(24,25)26/h2-4,6-7,9-12,18,20,28H,5,8,13-15H2,1H3,(H,27,29)
InChIKeyXPFXWMTVPXZYKQ-UHFFFAOYSA-N
XLogP5.02
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.59
LogP ≤ 55.02
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'}

Analyze S-[3-[(1-hydroxy-4-methylsulfanylbutyl)amino]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propyl] benzenecarbothioate with MolForge

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Related Compounds

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
(2R)-2-(acetylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 125468039
4-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]butan-2-ol
CID 65148752
2-methyl-1-phenyl-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 104845048
(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
N-[1-dimethoxyphosphoryl-2-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 100927098
methyl 2-[[2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-(4-pyrazin-2-ylphenyl)propanoate
CID 19604201
2-[[4-(trifluoromethyl)phenyl]methyl]butanedioic acid
CID 18948511

Frequently Asked Questions

What is the IUPAC name of S-[3-[(1-hydroxy-4-methylsulfanylbutyl)amino]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propyl] benzenecarbothioate?
The IUPAC name of S-[3-[(1-hydroxy-4-methylsulfanylbutyl)amino]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propyl] benzenecarbothioate (CID 20540900) is S-[3-[(1-hydroxy-4-methylsulfanylbutyl)amino]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propyl] benzenecarbothioate.
What is the SMILES notation for S-[3-[(1-hydroxy-4-methylsulfanylbutyl)amino]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propyl] benzenecarbothioate?
The canonical SMILES for S-[3-[(1-hydroxy-4-methylsulfanylbutyl)amino]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propyl] benzenecarbothioate is CSCCCC(O)NC(=O)C(CSC(=O)c1ccccc1)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of S-[3-[(1-hydroxy-4-methylsulfanylbutyl)amino]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propyl] benzenecarbothioate?
The InChIKey is XPFXWMTVPXZYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3NO3S2/c1-31-13-5-8-20(28)27-21(29)18(15-32-22(30)17-6-3-2-4-7-17)14-16-9-11-19(12-10-16)23(24,25)26/h2-4,6-7,9-12,18,20,28H,5,8,13-15H2,1H3,(H,27,29).
What are the key properties of S-[3-[(1-hydroxy-4-methylsulfanylbutyl)amino]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propyl] benzenecarbothioate?
S-[3-[(1-hydroxy-4-methylsulfanylbutyl)amino]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propyl] benzenecarbothioate has a molecular weight of 485.59 g/mol, XLogP of 5.02, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[(1-hydroxy-4-methylsulfanylbutyl)amino]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propyl] benzenecarbothioate is sourced from PubChem (CID 20540900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).