2-(4-cyanophenyl)sulfanylpropanoic acid

C10H9NO2S — CID 43188327

IUPAC2-(4-cyanophenyl)sulfanylpropanoic acid
SMILESCC(Sc1ccc(C#N)cc1)C(=O)O
InChIInChI=1S/C10H9NO2S/c1-7(10(12)13)14-9-4-2-8(6-11)3-5-9/h2-5,7H,1H3,(H,12,13)
InChIKeyOOWMGGUFCSGNOW-UHFFFAOYSA-N
MW207.25 g/mol
LogP2.12
Rot. Bonds3

About 2-(4-cyanophenyl)sulfanylpropanoic acid

2-(4-cyanophenyl)sulfanylpropanoic acid (PubChem CID 43188327) has the molecular formula C10H9NO2S and a molecular weight of 207.25 g/mol. Its IUPAC name is 2-(4-cyanophenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-(4-cyanophenyl)sulfanylpropanoic acid
PubChem CID43188327
Molecular FormulaC10H9NO2S
Molecular Weight207.25 g/mol
Exact Mass207.04
IUPAC Name2-(4-cyanophenyl)sulfanylpropanoic acid
SMILESCC(Sc1ccc(C#N)cc1)C(=O)O
InChIInChI=1S/C10H9NO2S/c1-7(10(12)13)14-9-4-2-8(6-11)3-5-9/h2-5,7H,1H3,(H,12,13)
InChIKeyOOWMGGUFCSGNOW-UHFFFAOYSA-N
XLogP2.12
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-fluorophenyl)sulfanylpropanoic acid
CID 11820095
2-(4-acetylphenyl)sulfanylpropanoic acid
CID 43627889
(4-cyanophenyl)methyl (2S)-2-phenylsulfanylpropanoate
CID 7806604
(2S)-2-(4-cyanophenyl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)propanamide
CID 95326613
2-(4-ethylsulfanylphenyl)sulfanylpropanoic acid
CID 116852440
2-(4-formylphenyl)sulfanylpropanoic acid
CID 112704101
4-(1-hydroxypropan-2-ylsulfanyl)benzonitrile
CID 115659056
(2S)-2-(4-cyanophenyl)propanoic acid
CID 70308713
3-(4-cyanophenyl)sulfanyl-2-fluoropropanoic acid
CID 134107354
2-(4-butan-2-ylphenyl)sulfanylpropanoic acid
CID 116852395
3-(4-cyanophenyl)sulfanyl-5,5,5-trifluoro-4-(trifluoromethyl)pentanoic acid
CID 90694939
[2-(4-cyanoanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806738

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanophenyl)sulfanylpropanoic acid?
The IUPAC name of 2-(4-cyanophenyl)sulfanylpropanoic acid (CID 43188327) is 2-(4-cyanophenyl)sulfanylpropanoic acid.
What is the SMILES notation for 2-(4-cyanophenyl)sulfanylpropanoic acid?
The canonical SMILES for 2-(4-cyanophenyl)sulfanylpropanoic acid is CC(Sc1ccc(C#N)cc1)C(=O)O.
What is the InChIKey of 2-(4-cyanophenyl)sulfanylpropanoic acid?
The InChIKey is OOWMGGUFCSGNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2S/c1-7(10(12)13)14-9-4-2-8(6-11)3-5-9/h2-5,7H,1H3,(H,12,13).
What are the key properties of 2-(4-cyanophenyl)sulfanylpropanoic acid?
2-(4-cyanophenyl)sulfanylpropanoic acid has a molecular weight of 207.25 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanophenyl)sulfanylpropanoic acid is sourced from PubChem (CID 43188327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).