2-(phenylsulfanylmethyl)butanoic acid

C11H14O2S — CID 15715484

IUPAC2-(phenylsulfanylmethyl)butanoic acid
SMILESCCC(CSc1ccccc1)C(=O)O
InChIInChI=1S/C11H14O2S/c1-2-9(11(12)13)8-14-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H,12,13)
InChIKeyPSHZOSZTYYQLQE-UHFFFAOYSA-N
MW210.30 g/mol
LogP2.89
Rot. Bonds5

About 2-(phenylsulfanylmethyl)butanoic acid

2-(phenylsulfanylmethyl)butanoic acid (PubChem CID 15715484) has the molecular formula C11H14O2S and a molecular weight of 210.30 g/mol. Its IUPAC name is 2-(phenylsulfanylmethyl)butanoic acid.

Molecular Properties

Compound Name2-(phenylsulfanylmethyl)butanoic acid
PubChem CID15715484
Molecular FormulaC11H14O2S
Molecular Weight210.30 g/mol
Exact Mass210.07
IUPAC Name2-(phenylsulfanylmethyl)butanoic acid
SMILESCCC(CSc1ccccc1)C(=O)O
InChIInChI=1S/C11H14O2S/c1-2-9(11(12)13)8-14-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H,12,13)
InChIKeyPSHZOSZTYYQLQE-UHFFFAOYSA-N
XLogP2.89
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(phenylsulfanylmethyl)butanoic acid?
The IUPAC name of 2-(phenylsulfanylmethyl)butanoic acid (CID 15715484) is 2-(phenylsulfanylmethyl)butanoic acid.
What is the SMILES notation for 2-(phenylsulfanylmethyl)butanoic acid?
The canonical SMILES for 2-(phenylsulfanylmethyl)butanoic acid is CCC(CSc1ccccc1)C(=O)O.
What is the InChIKey of 2-(phenylsulfanylmethyl)butanoic acid?
The InChIKey is PSHZOSZTYYQLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S/c1-2-9(11(12)13)8-14-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H,12,13).
What are the key properties of 2-(phenylsulfanylmethyl)butanoic acid?
2-(phenylsulfanylmethyl)butanoic acid has a molecular weight of 210.30 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(phenylsulfanylmethyl)butanoic acid is sourced from PubChem (CID 15715484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).