S-benzyl (2S,3S)-3-hydroxy-2-methyl-5-phenylpentanethioate

C19H22O2S — CID 134904530

IUPACS-benzyl (2S,3S)-3-hydroxy-2-methyl-5-phenylpentanethioate
SMILESC[C@H](C(=O)SCc1ccccc1)[C@@H](O)CCc1ccccc1
InChIInChI=1S/C19H22O2S/c1-15(18(20)13-12-16-8-4-2-5-9-16)19(21)22-14-17-10-6-3-7-11-17/h2-11,15,18,20H,12-14H2,1H3/t15-,18-/m0/s1
InChIKeyRTVASXUJTPXDRA-YJBOKZPZSA-N
MW314.45 g/mol
LogP4.08
Rot. Bonds7

About S-benzyl (2S,3S)-3-hydroxy-2-methyl-5-phenylpentanethioate

S-benzyl (2S,3S)-3-hydroxy-2-methyl-5-phenylpentanethioate (PubChem CID 134904530) has the molecular formula C19H22O2S and a molecular weight of 314.45 g/mol. Its IUPAC name is S-benzyl (2S,3S)-3-hydroxy-2-methyl-5-phenylpentanethioate.

Molecular Properties

Compound NameS-benzyl (2S,3S)-3-hydroxy-2-methyl-5-phenylpentanethioate
PubChem CID134904530
Molecular FormulaC19H22O2S
Molecular Weight314.45 g/mol
Exact Mass314.13
IUPAC NameS-benzyl (2S,3S)-3-hydroxy-2-methyl-5-phenylpentanethioate
SMILESC[C@H](C(=O)SCc1ccccc1)[C@@H](O)CCc1ccccc1
InChIInChI=1S/C19H22O2S/c1-15(18(20)13-12-16-8-4-2-5-9-16)19(21)22-14-17-10-6-3-7-11-17/h2-11,15,18,20H,12-14H2,1H3/t15-,18-/m0/s1
InChIKeyRTVASXUJTPXDRA-YJBOKZPZSA-N
XLogP4.08
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-benzyl (2S,3S)-3-hydroxy-2-methyl-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

6,8-Bis((phenylmethyl)thio)octanoic acid
CID 24770514
Dihydroyashabushiketol
CID 10265808
(R)-2-Acetylsulfanyl-3-biphenyl-4-yl-propionic acid
CID 9948275
3-Hydroxy-5-(4''-(methylthio)biphenyl-4-yl)pentanoic acid
CID 44626353
5-Hydroxy-1,7-Diphenylheptan-3-One
CID 562075
5-Hydroxy-1,6-diphenylhexan-3-one
CID 44585756
5-Hydroxy-1-phenyldecan-3-one
CID 57397938
5-Hydroxy-1-phenyldodecan-3-one
CID 137432120
(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

Frequently Asked Questions

What is the IUPAC name of S-benzyl (2S,3S)-3-hydroxy-2-methyl-5-phenylpentanethioate?
The IUPAC name of S-benzyl (2S,3S)-3-hydroxy-2-methyl-5-phenylpentanethioate (CID 134904530) is S-benzyl (2S,3S)-3-hydroxy-2-methyl-5-phenylpentanethioate.
What is the SMILES notation for S-benzyl (2S,3S)-3-hydroxy-2-methyl-5-phenylpentanethioate?
The canonical SMILES for S-benzyl (2S,3S)-3-hydroxy-2-methyl-5-phenylpentanethioate is C[C@H](C(=O)SCc1ccccc1)[C@@H](O)CCc1ccccc1.
What is the InChIKey of S-benzyl (2S,3S)-3-hydroxy-2-methyl-5-phenylpentanethioate?
The InChIKey is RTVASXUJTPXDRA-YJBOKZPZSA-N. The full InChI is InChI=1S/C19H22O2S/c1-15(18(20)13-12-16-8-4-2-5-9-16)19(21)22-14-17-10-6-3-7-11-17/h2-11,15,18,20H,12-14H2,1H3/t15-,18-/m0/s1.
What are the key properties of S-benzyl (2S,3S)-3-hydroxy-2-methyl-5-phenylpentanethioate?
S-benzyl (2S,3S)-3-hydroxy-2-methyl-5-phenylpentanethioate has a molecular weight of 314.45 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-benzyl (2S,3S)-3-hydroxy-2-methyl-5-phenylpentanethioate is sourced from PubChem (CID 134904530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).