3-benzylsulfanyl-3-methylbutanoic acid

C12H16O2S — CID 14969982

IUPAC3-benzylsulfanyl-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)SCc1ccccc1
InChIInChI=1S/C12H16O2S/c1-12(2,8-11(13)14)15-9-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,13,14)
InChIKeyCNSIRFRXCIWIFU-UHFFFAOYSA-N
MW224.33 g/mol
LogP3.17
Rot. Bonds5

About 3-benzylsulfanyl-3-methylbutanoic acid

3-benzylsulfanyl-3-methylbutanoic acid (PubChem CID 14969982) has the molecular formula C12H16O2S and a molecular weight of 224.33 g/mol. Its IUPAC name is 3-benzylsulfanyl-3-methylbutanoic acid.

Molecular Properties

Compound Name3-benzylsulfanyl-3-methylbutanoic acid
PubChem CID14969982
Molecular FormulaC12H16O2S
Molecular Weight224.33 g/mol
Exact Mass224.09
IUPAC Name3-benzylsulfanyl-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)SCc1ccccc1
InChIInChI=1S/C12H16O2S/c1-12(2,8-11(13)14)15-9-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,13,14)
InChIKeyCNSIRFRXCIWIFU-UHFFFAOYSA-N
XLogP3.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-benzylsulfanyl-3-methylbutanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-3-methylbutanoic acid?
The IUPAC name of 3-benzylsulfanyl-3-methylbutanoic acid (CID 14969982) is 3-benzylsulfanyl-3-methylbutanoic acid.
What is the SMILES notation for 3-benzylsulfanyl-3-methylbutanoic acid?
The canonical SMILES for 3-benzylsulfanyl-3-methylbutanoic acid is CC(C)(CC(=O)O)SCc1ccccc1.
What is the InChIKey of 3-benzylsulfanyl-3-methylbutanoic acid?
The InChIKey is CNSIRFRXCIWIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-12(2,8-11(13)14)15-9-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,13,14).
What are the key properties of 3-benzylsulfanyl-3-methylbutanoic acid?
3-benzylsulfanyl-3-methylbutanoic acid has a molecular weight of 224.33 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-3-methylbutanoic acid is sourced from PubChem (CID 14969982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).