2-benzylsulfanyl-3-methylbutanoic acid

C12H16O2S — CID 18072176

IUPAC2-benzylsulfanyl-3-methylbutanoic acid
SMILESCC(C)C(SCc1ccccc1)C(=O)O
InChIInChI=1S/C12H16O2S/c1-9(2)11(12(13)14)15-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,13,14)
InChIKeyVSFWVVQDXPXBAF-UHFFFAOYSA-N
MW224.32 g/mol
LogP3.03
Rot. Bonds5

About 2-benzylsulfanyl-3-methylbutanoic acid

2-benzylsulfanyl-3-methylbutanoic acid (PubChem CID 18072176) has the molecular formula C12H16O2S and a molecular weight of 224.32 g/mol. Its IUPAC name is 2-benzylsulfanyl-3-methylbutanoic acid.

Molecular Properties

Compound Name2-benzylsulfanyl-3-methylbutanoic acid
PubChem CID18072176
Molecular FormulaC12H16O2S
Molecular Weight224.32 g/mol
Exact Mass224.09
IUPAC Name2-benzylsulfanyl-3-methylbutanoic acid
SMILESCC(C)C(SCc1ccccc1)C(=O)O
InChIInChI=1S/C12H16O2S/c1-9(2)11(12(13)14)15-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,13,14)
InChIKeyVSFWVVQDXPXBAF-UHFFFAOYSA-N
XLogP3.03
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-3-methylbutanoic acid?
The IUPAC name of 2-benzylsulfanyl-3-methylbutanoic acid (CID 18072176) is 2-benzylsulfanyl-3-methylbutanoic acid.
What is the SMILES notation for 2-benzylsulfanyl-3-methylbutanoic acid?
The canonical SMILES for 2-benzylsulfanyl-3-methylbutanoic acid is CC(C)C(SCc1ccccc1)C(=O)O.
What is the InChIKey of 2-benzylsulfanyl-3-methylbutanoic acid?
The InChIKey is VSFWVVQDXPXBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-9(2)11(12(13)14)15-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,13,14).
What are the key properties of 2-benzylsulfanyl-3-methylbutanoic acid?
2-benzylsulfanyl-3-methylbutanoic acid has a molecular weight of 224.32 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-3-methylbutanoic acid is sourced from PubChem (CID 18072176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).