S-phenyl 3-hydroxy-4,4-dimethylpentanethioate

C13H18O2S — CID 86239541

IUPACS-phenyl 3-hydroxy-4,4-dimethylpentanethioate
SMILESCC(C)(C)C(O)CC(=O)Sc1ccccc1
InChIInChI=1S/C13H18O2S/c1-13(2,3)11(14)9-12(15)16-10-7-5-4-6-8-10/h4-8,11,14H,9H2,1-3H3
InChIKeyISROKMAPDPTAPQ-UHFFFAOYSA-N
MW238.35 g/mol
LogP3.10
Rot. Bonds3

About S-phenyl 3-hydroxy-4,4-dimethylpentanethioate

S-phenyl 3-hydroxy-4,4-dimethylpentanethioate (PubChem CID 86239541) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is S-phenyl 3-hydroxy-4,4-dimethylpentanethioate.

Molecular Properties

Compound NameS-phenyl 3-hydroxy-4,4-dimethylpentanethioate
PubChem CID86239541
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC NameS-phenyl 3-hydroxy-4,4-dimethylpentanethioate
SMILESCC(C)(C)C(O)CC(=O)Sc1ccccc1
InChIInChI=1S/C13H18O2S/c1-13(2,3)11(14)9-12(15)16-10-7-5-4-6-8-10/h4-8,11,14H,9H2,1-3H3
InChIKeyISROKMAPDPTAPQ-UHFFFAOYSA-N
XLogP3.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-S-(2-Fluorophenyl) 2-fluoro-3-hydroxy-5-(methylthio)pentanethioate
CID 117587688
(2S,3S)-S-(2-Fluorophenyl) 2-fluoro-3-hydroxy-5-methylhexanethioate
CID 102533773
6-(4-Fluorophenylthio)-4-hydroxy-5-methyl-2-hexanone
CID 14692818
5-Hydroxy-3-phenylsulfanylhexan-2-one
CID 10513339
S-phenyl (2S,3R)-3-hydroxy-2-methyl-12-oxotridecanethioate
CID 11268149
3-Hydroxy-4-methyl-4-phenylsulfanylpentanamide
CID 11843077
S-phenyl (2R,3S)-3-hydroxy-2,4-dimethylpentanethioate
CID 12583875
S-phenyl (2R,3S)-3-hydroxy-2-methyloctanethioate
CID 13262358
S-phenyl (2R,3S)-3-hydroxy-2-methylhexanethioate
CID 15091694
(2R)-4-methyl-4-phenylsulfanylpentan-2-ol
CID 15307804
methyl (3R,4S)-3-hydroxy-2,2,5-trimethyl-4-phenylsulfanylhexanoate
CID 15680353
4-Hydroxy-4-[(1-phenylthio)cyclobutyl]-2-butanone
CID 16039107

Frequently Asked Questions

What is the IUPAC name of S-phenyl 3-hydroxy-4,4-dimethylpentanethioate?
The IUPAC name of S-phenyl 3-hydroxy-4,4-dimethylpentanethioate (CID 86239541) is S-phenyl 3-hydroxy-4,4-dimethylpentanethioate.
What is the SMILES notation for S-phenyl 3-hydroxy-4,4-dimethylpentanethioate?
The canonical SMILES for S-phenyl 3-hydroxy-4,4-dimethylpentanethioate is CC(C)(C)C(O)CC(=O)Sc1ccccc1.
What is the InChIKey of S-phenyl 3-hydroxy-4,4-dimethylpentanethioate?
The InChIKey is ISROKMAPDPTAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-13(2,3)11(14)9-12(15)16-10-7-5-4-6-8-10/h4-8,11,14H,9H2,1-3H3.
What are the key properties of S-phenyl 3-hydroxy-4,4-dimethylpentanethioate?
S-phenyl 3-hydroxy-4,4-dimethylpentanethioate has a molecular weight of 238.35 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl 3-hydroxy-4,4-dimethylpentanethioate is sourced from PubChem (CID 86239541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).