S-benzyl 3-hydroxy-4-methylpentanethioate

C13H18O2S — CID 86217533

IUPACS-benzyl 3-hydroxy-4-methylpentanethioate
SMILESCC(C)C(O)CC(=O)SCc1ccccc1
InChIInChI=1S/C13H18O2S/c1-10(2)12(14)8-13(15)16-9-11-6-4-3-5-7-11/h3-7,10,12,14H,8-9H2,1-2H3
InChIKeyLWEZNEUEOVOAQR-UHFFFAOYSA-N
MW238.35 g/mol
LogP2.85
Rot. Bonds5

About S-benzyl 3-hydroxy-4-methylpentanethioate

S-benzyl 3-hydroxy-4-methylpentanethioate (PubChem CID 86217533) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is S-benzyl 3-hydroxy-4-methylpentanethioate.

Molecular Properties

Compound NameS-benzyl 3-hydroxy-4-methylpentanethioate
PubChem CID86217533
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC NameS-benzyl 3-hydroxy-4-methylpentanethioate
SMILESCC(C)C(O)CC(=O)SCc1ccccc1
InChIInChI=1S/C13H18O2S/c1-10(2)12(14)8-13(15)16-9-11-6-4-3-5-7-11/h3-7,10,12,14H,8-9H2,1-2H3
InChIKeyLWEZNEUEOVOAQR-UHFFFAOYSA-N
XLogP2.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 52.85
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

S-benzyl 2-hydroxypropanethioate
CID 303545
2-(Benzylsulfanyl)-3-methylbutanoic acid
CID 18072176
3-(Benzylsulfanyl)-3-methylbutanoic acid
CID 14969982
S-tert-butyl (E,4S,5R)-3-hydroxy-4-methyl-5-phenylnon-6-enethioate
CID 16725122
1-(Benzylthio)-3-methoxy-2-propanol
CID 5338951
S-benzyl 2-ethylbutanethioate
CID 172460452
S-tert-butyl (E,2S,3S)-3-hydroxy-2-methyl-5-phenylpent-4-enethioate
CID 10978793
(2R)-4-benzylsulfanylbutan-2-ol
CID 13204362
1-Benzylsulfanylpentan-2-ol
CID 129752394
1-(Benzylsulfanyl)propan-2-ol
CID 13204331
(3R)-3-benzylthio-4-hydroxybutyric acid methyl ester
CID 15870214
3-Benzylsulfanyl-2-methylpropan-1-ol
CID 22891658

Frequently Asked Questions

What is the IUPAC name of S-benzyl 3-hydroxy-4-methylpentanethioate?
The IUPAC name of S-benzyl 3-hydroxy-4-methylpentanethioate (CID 86217533) is S-benzyl 3-hydroxy-4-methylpentanethioate.
What is the SMILES notation for S-benzyl 3-hydroxy-4-methylpentanethioate?
The canonical SMILES for S-benzyl 3-hydroxy-4-methylpentanethioate is CC(C)C(O)CC(=O)SCc1ccccc1.
What is the InChIKey of S-benzyl 3-hydroxy-4-methylpentanethioate?
The InChIKey is LWEZNEUEOVOAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-10(2)12(14)8-13(15)16-9-11-6-4-3-5-7-11/h3-7,10,12,14H,8-9H2,1-2H3.
What are the key properties of S-benzyl 3-hydroxy-4-methylpentanethioate?
S-benzyl 3-hydroxy-4-methylpentanethioate has a molecular weight of 238.35 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-benzyl 3-hydroxy-4-methylpentanethioate is sourced from PubChem (CID 86217533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).