3-(2-cyanoethyl)-5-sulfanylbenzoic acid

C10H9NO2S — CID 130839228

IUPAC3-(2-cyanoethyl)-5-sulfanylbenzoic acid
SMILESN#CCCc1cc(S)cc(C(=O)O)c1
InChIInChI=1S/C10H9NO2S/c11-3-1-2-7-4-8(10(12)13)6-9(14)5-7/h4-6,14H,1-2H2,(H,12,13)
InChIKeyDAMNQMVOTSRSLB-UHFFFAOYSA-N
MW207.25 g/mol
LogP2.13
Rot. Bonds3

About 3-(2-cyanoethyl)-5-sulfanylbenzoic acid

3-(2-cyanoethyl)-5-sulfanylbenzoic acid (PubChem CID 130839228) has the molecular formula C10H9NO2S and a molecular weight of 207.25 g/mol. Its IUPAC name is 3-(2-cyanoethyl)-5-sulfanylbenzoic acid.

Molecular Properties

Compound Name3-(2-cyanoethyl)-5-sulfanylbenzoic acid
PubChem CID130839228
Molecular FormulaC10H9NO2S
Molecular Weight207.25 g/mol
Exact Mass207.04
IUPAC Name3-(2-cyanoethyl)-5-sulfanylbenzoic acid
SMILESN#CCCc1cc(S)cc(C(=O)O)c1
InChIInChI=1S/C10H9NO2S/c11-3-1-2-7-4-8(10(12)13)6-9(14)5-7/h4-6,14H,1-2H2,(H,12,13)
InChIKeyDAMNQMVOTSRSLB-UHFFFAOYSA-N
XLogP2.13
TPSA61.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-(2-cyanoethyl)benzoic acid
CID 19879196
3-(3-formyl-5-sulfanylphenyl)propanenitrile
CID 130775097
3-(2-cyanoethyl)-4-methylbenzoic acid
CID 131050997
3-(3,5-dihydroxyphenyl)propanenitrile
CID 131075643
3-(2-cyanopropan-2-yl)-5-propylbenzoic acid
CID 69276641
2-[3-(2-cyanoethyl)-5-methylphenyl]acetic acid
CID 134621487
4-(4-cyanobutyl)benzoic acid
CID 134098566
ethyl 3-(2-cyanoethyl)-5-methoxybenzoate
CID 134641956
(E)-3-[4-(2-cyanoethyl)-2-sulfanylphenyl]prop-2-enoic acid
CID 118812471
2-[3-(bromomethyl)-5-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid
CID 135740687
methyl 3-(2-cyanoethyl)-5-(difluoromethoxy)benzoate
CID 134649366
barium(2+);benzene-1,3,5-tricarboxylic acid;hydride
CID 174613622

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyanoethyl)-5-sulfanylbenzoic acid?
The IUPAC name of 3-(2-cyanoethyl)-5-sulfanylbenzoic acid (CID 130839228) is 3-(2-cyanoethyl)-5-sulfanylbenzoic acid.
What is the SMILES notation for 3-(2-cyanoethyl)-5-sulfanylbenzoic acid?
The canonical SMILES for 3-(2-cyanoethyl)-5-sulfanylbenzoic acid is N#CCCc1cc(S)cc(C(=O)O)c1.
What is the InChIKey of 3-(2-cyanoethyl)-5-sulfanylbenzoic acid?
The InChIKey is DAMNQMVOTSRSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2S/c11-3-1-2-7-4-8(10(12)13)6-9(14)5-7/h4-6,14H,1-2H2,(H,12,13).
What are the key properties of 3-(2-cyanoethyl)-5-sulfanylbenzoic acid?
3-(2-cyanoethyl)-5-sulfanylbenzoic acid has a molecular weight of 207.25 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyanoethyl)-5-sulfanylbenzoic acid is sourced from PubChem (CID 130839228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).