S-phenyl (3S)-3-hydroxy-5-phenylpentanethioate

C17H18O2S — CID 11161977

IUPACS-phenyl (3S)-3-hydroxy-5-phenylpentanethioate
SMILESO=C(C[C@@H](O)CCc1ccccc1)Sc1ccccc1
InChIInChI=1S/C17H18O2S/c18-15(12-11-14-7-3-1-4-8-14)13-17(19)20-16-9-5-2-6-10-16/h1-10,15,18H,11-13H2/t15-/m0/s1
InChIKeyNWKKFYSCAWVERU-HNNXBMFYSA-N
MW286.40 g/mol
LogP3.69
Rot. Bonds6

About S-phenyl (3S)-3-hydroxy-5-phenylpentanethioate

S-phenyl (3S)-3-hydroxy-5-phenylpentanethioate (PubChem CID 11161977) has the molecular formula C17H18O2S and a molecular weight of 286.40 g/mol. Its IUPAC name is S-phenyl (3S)-3-hydroxy-5-phenylpentanethioate.

Molecular Properties

Compound NameS-phenyl (3S)-3-hydroxy-5-phenylpentanethioate
PubChem CID11161977
Molecular FormulaC17H18O2S
Molecular Weight286.40 g/mol
Exact Mass286.10
IUPAC NameS-phenyl (3S)-3-hydroxy-5-phenylpentanethioate
SMILESO=C(C[C@@H](O)CCc1ccccc1)Sc1ccccc1
InChIInChI=1S/C17H18O2S/c18-15(12-11-14-7-3-1-4-8-14)13-17(19)20-16-9-5-2-6-10-16/h1-10,15,18H,11-13H2/t15-/m0/s1
InChIKeyNWKKFYSCAWVERU-HNNXBMFYSA-N
XLogP3.69
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-phenyl (3S)-3-hydroxy-5-phenylpentanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Dihydroyashabushiketol
CID 10265808
3-Hydroxy-5-(4''-(methylthio)biphenyl-4-yl)pentanoic acid
CID 44626353
5-Hydroxy-1,7-Diphenylheptan-3-One
CID 562075
3-Phenyl-3-(phenylsulfanyl)propanoic acid
CID 224379
5-Hydroxy-1,6-diphenylhexan-3-one
CID 44585756
(R)-5-Hydroxy-1,7-Diphenylheptan-3-One
CID 46213118
5-Hydroxy-1,11-diphenylundecan-3-one
CID 57334563
4-Hydroxy-1,6-diphenylhexan-2-one
CID 24881473
6-Hydroxy-1,8-diphenyloctan-4-one
CID 24881474
2-Hydroxy-1,7-diphenylheptan-4-one
CID 24881814
3-Hydroxy-5-phenyl-2-phenylsulfanylcyclohex-2-en-1-one
CID 2729667
3-Methyl-5-(4-phenylsulfanylphenyl)pentanoic acid
CID 90655693

Frequently Asked Questions

What is the IUPAC name of S-phenyl (3S)-3-hydroxy-5-phenylpentanethioate?
The IUPAC name of S-phenyl (3S)-3-hydroxy-5-phenylpentanethioate (CID 11161977) is S-phenyl (3S)-3-hydroxy-5-phenylpentanethioate.
What is the SMILES notation for S-phenyl (3S)-3-hydroxy-5-phenylpentanethioate?
The canonical SMILES for S-phenyl (3S)-3-hydroxy-5-phenylpentanethioate is O=C(C[C@@H](O)CCc1ccccc1)Sc1ccccc1.
What is the InChIKey of S-phenyl (3S)-3-hydroxy-5-phenylpentanethioate?
The InChIKey is NWKKFYSCAWVERU-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H18O2S/c18-15(12-11-14-7-3-1-4-8-14)13-17(19)20-16-9-5-2-6-10-16/h1-10,15,18H,11-13H2/t15-/m0/s1.
What are the key properties of S-phenyl (3S)-3-hydroxy-5-phenylpentanethioate?
S-phenyl (3S)-3-hydroxy-5-phenylpentanethioate has a molecular weight of 286.40 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl (3S)-3-hydroxy-5-phenylpentanethioate is sourced from PubChem (CID 11161977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).