2-phenylsulfanylbutanoic acid

C10H12O2S — CID 10375436

IUPAC2-phenylsulfanylbutanoic acid
SMILESCCC(Sc1ccccc1)C(=O)O
InChIInChI=1S/C10H12O2S/c1-2-9(10(11)12)13-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12)
InChIKeyGTMBPAXUQQLAGD-UHFFFAOYSA-N
MW196.27 g/mol
LogP2.64
Rot. Bonds4

About 2-phenylsulfanylbutanoic acid

2-phenylsulfanylbutanoic acid (PubChem CID 10375436) has the molecular formula C10H12O2S and a molecular weight of 196.27 g/mol. Its IUPAC name is 2-phenylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-phenylsulfanylbutanoic acid
PubChem CID10375436
Molecular FormulaC10H12O2S
Molecular Weight196.27 g/mol
Exact Mass196.06
IUPAC Name2-phenylsulfanylbutanoic acid
SMILESCCC(Sc1ccccc1)C(=O)O
InChIInChI=1S/C10H12O2S/c1-2-9(10(11)12)13-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12)
InChIKeyGTMBPAXUQQLAGD-UHFFFAOYSA-N
XLogP2.64
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanylbutanoic acid?
The IUPAC name of 2-phenylsulfanylbutanoic acid (CID 10375436) is 2-phenylsulfanylbutanoic acid.
What is the SMILES notation for 2-phenylsulfanylbutanoic acid?
The canonical SMILES for 2-phenylsulfanylbutanoic acid is CCC(Sc1ccccc1)C(=O)O.
What is the InChIKey of 2-phenylsulfanylbutanoic acid?
The InChIKey is GTMBPAXUQQLAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2S/c1-2-9(10(11)12)13-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12).
What are the key properties of 2-phenylsulfanylbutanoic acid?
2-phenylsulfanylbutanoic acid has a molecular weight of 196.27 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanylbutanoic acid is sourced from PubChem (CID 10375436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).