2-phenylsulfanylpentanoic acid

C11H14O2S — CID 11805962

IUPAC2-phenylsulfanylpentanoic acid
SMILESCCCC(Sc1ccccc1)C(=O)O
InChIInChI=1S/C11H14O2S/c1-2-6-10(11(12)13)14-9-7-4-3-5-8-9/h3-5,7-8,10H,2,6H2,1H3,(H,12,13)
InChIKeyRHGRLVIVQRHGOL-UHFFFAOYSA-N
MW210.30 g/mol
LogP3.03
Rot. Bonds5

About 2-phenylsulfanylpentanoic acid

2-phenylsulfanylpentanoic acid (PubChem CID 11805962) has the molecular formula C11H14O2S and a molecular weight of 210.30 g/mol. Its IUPAC name is 2-phenylsulfanylpentanoic acid.

Molecular Properties

Compound Name2-phenylsulfanylpentanoic acid
PubChem CID11805962
Molecular FormulaC11H14O2S
Molecular Weight210.30 g/mol
Exact Mass210.07
IUPAC Name2-phenylsulfanylpentanoic acid
SMILESCCCC(Sc1ccccc1)C(=O)O
InChIInChI=1S/C11H14O2S/c1-2-6-10(11(12)13)14-9-7-4-3-5-8-9/h3-5,7-8,10H,2,6H2,1H3,(H,12,13)
InChIKeyRHGRLVIVQRHGOL-UHFFFAOYSA-N
XLogP3.03
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 ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanylpentanoic acid?
The IUPAC name of 2-phenylsulfanylpentanoic acid (CID 11805962) is 2-phenylsulfanylpentanoic acid.
What is the SMILES notation for 2-phenylsulfanylpentanoic acid?
The canonical SMILES for 2-phenylsulfanylpentanoic acid is CCCC(Sc1ccccc1)C(=O)O.
What is the InChIKey of 2-phenylsulfanylpentanoic acid?
The InChIKey is RHGRLVIVQRHGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S/c1-2-6-10(11(12)13)14-9-7-4-3-5-8-9/h3-5,7-8,10H,2,6H2,1H3,(H,12,13).
What are the key properties of 2-phenylsulfanylpentanoic acid?
2-phenylsulfanylpentanoic acid has a molecular weight of 210.30 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-phenylsulfanylpentanoic acid is sourced from PubChem (CID 11805962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).