phenyl (3S)-3-benzylsulfanylbutanoate

C17H18O2S — CID 135044856

IUPACphenyl (3S)-3-benzylsulfanylbutanoate
SMILESC[C@@H](CC(=O)Oc1ccccc1)SCc1ccccc1
InChIInChI=1S/C17H18O2S/c1-14(20-13-15-8-4-2-5-9-15)12-17(18)19-16-10-6-3-7-11-16/h2-11,14H,12-13H2,1H3/t14-/m0/s1
InChIKeyVCNGLURIMBCXFP-AWEZNQCLSA-N
MW286.40 g/mol
LogP4.30
Rot. Bonds6

About phenyl (3S)-3-benzylsulfanylbutanoate

phenyl (3S)-3-benzylsulfanylbutanoate (PubChem CID 135044856) has the molecular formula C17H18O2S and a molecular weight of 286.40 g/mol. Its IUPAC name is phenyl (3S)-3-benzylsulfanylbutanoate.

Molecular Properties

Compound Namephenyl (3S)-3-benzylsulfanylbutanoate
PubChem CID135044856
Molecular FormulaC17H18O2S
Molecular Weight286.40 g/mol
Exact Mass286.10
IUPAC Namephenyl (3S)-3-benzylsulfanylbutanoate
SMILESC[C@@H](CC(=O)Oc1ccccc1)SCc1ccccc1
InChIInChI=1S/C17H18O2S/c1-14(20-13-15-8-4-2-5-9-15)12-17(18)19-16-10-6-3-7-11-16/h2-11,14H,12-13H2,1H3/t14-/m0/s1
InChIKeyVCNGLURIMBCXFP-AWEZNQCLSA-N
XLogP4.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

pyridin-3-yl (3S)-3-benzylsulfanylbutanoate
CID 135044758
phenyl 3-hydroxybutanoate
CID 15128113
diphenyl 2-methylbutanedioate
CID 19419895
phenyl 3-methoxy-4-phenylbutanoate
CID 174617956
methyl 3-[[4-(hydroxymethyl)phenyl]methylsulfanyl]butanoate
CID 110005388
4-methylpentan-2-ylsulfanylmethylbenzene
CID 118343527
3-benzylsulfanylbutanimidamide
CID 60915407
[4-(benzylsulfanylmethyl)phenyl] propanoate
CID 150328097
phenyl 3,5-dimethylheptanoate
CID 142632376
phenyl (3S)-3-hydroxy-4,4-dimethyl-5-phenylpentanoate
CID 15401349
phenyl 3-methylundecanoate
CID 175110466
phenyl 3-hydroxyheptanoate
CID 174418768

Frequently Asked Questions

What is the IUPAC name of phenyl (3S)-3-benzylsulfanylbutanoate?
The IUPAC name of phenyl (3S)-3-benzylsulfanylbutanoate (CID 135044856) is phenyl (3S)-3-benzylsulfanylbutanoate.
What is the SMILES notation for phenyl (3S)-3-benzylsulfanylbutanoate?
The canonical SMILES for phenyl (3S)-3-benzylsulfanylbutanoate is C[C@@H](CC(=O)Oc1ccccc1)SCc1ccccc1.
What is the InChIKey of phenyl (3S)-3-benzylsulfanylbutanoate?
The InChIKey is VCNGLURIMBCXFP-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H18O2S/c1-14(20-13-15-8-4-2-5-9-15)12-17(18)19-16-10-6-3-7-11-16/h2-11,14H,12-13H2,1H3/t14-/m0/s1.
What are the key properties of phenyl (3S)-3-benzylsulfanylbutanoate?
phenyl (3S)-3-benzylsulfanylbutanoate has a molecular weight of 286.40 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (3S)-3-benzylsulfanylbutanoate is sourced from PubChem (CID 135044856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).