2-(2-cyanoethylsulfanylmethyl)benzoic acid

C11H11NO2S — CID 18762382

IUPAC2-(2-cyanoethylsulfanylmethyl)benzoic acid
SMILESN#CCCSCc1ccccc1C(=O)O
InChIInChI=1S/C11H11NO2S/c12-6-3-7-15-8-9-4-1-2-5-10(9)11(13)14/h1-2,4-5H,3,7-8H2,(H,13,14)
InChIKeyVRMHHVOBVLFRFB-UHFFFAOYSA-N
MW221.28 g/mol
LogP2.53
Rot. Bonds5

About 2-(2-cyanoethylsulfanylmethyl)benzoic acid

2-(2-cyanoethylsulfanylmethyl)benzoic acid (PubChem CID 18762382) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is 2-(2-cyanoethylsulfanylmethyl)benzoic acid.

Molecular Properties

Compound Name2-(2-cyanoethylsulfanylmethyl)benzoic acid
PubChem CID18762382
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC Name2-(2-cyanoethylsulfanylmethyl)benzoic acid
SMILESN#CCCSCc1ccccc1C(=O)O
InChIInChI=1S/C11H11NO2S/c12-6-3-7-15-8-9-4-1-2-5-10(9)11(13)14/h1-2,4-5H,3,7-8H2,(H,13,14)
InChIKeyVRMHHVOBVLFRFB-UHFFFAOYSA-N
XLogP2.53
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-cyanophenyl)methylsulfanylmethyl]benzoic acid
CID 82178025
2-(ethylsulfanylmethyl)benzoic acid
CID 12757760
2-[(2-amino-2-oxoethyl)sulfanylmethyl]benzoic acid
CID 82177510
2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]benzoic acid
CID 43423006
2-[(2-fluorophenyl)methylsulfanylmethyl]benzoic acid
CID 82177981
ethane;2-(methylsulfanylmethyl)benzoic acid
CID 145108168
2-[(4-chlorophenyl)methylsulfanylmethyl]benzoic acid
CID 82177923
2-fluoro-3-(3-hydroxypropylsulfanylmethyl)benzoic acid
CID 107119900
2-[2-[2-cyanoethyl(cyclopropyl)amino]-2-oxoethyl]benzoic acid
CID 104601447
2-[(3-methylphenyl)methylsulfanylmethyl]benzoic acid
CID 62769683
2-[[2-oxo-2-(propylamino)ethyl]sulfanylmethyl]benzoic acid
CID 82178538
2-(2-methylsulfanylethyl)benzoic acid
CID 115020749

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanoethylsulfanylmethyl)benzoic acid?
The IUPAC name of 2-(2-cyanoethylsulfanylmethyl)benzoic acid (CID 18762382) is 2-(2-cyanoethylsulfanylmethyl)benzoic acid.
What is the SMILES notation for 2-(2-cyanoethylsulfanylmethyl)benzoic acid?
The canonical SMILES for 2-(2-cyanoethylsulfanylmethyl)benzoic acid is N#CCCSCc1ccccc1C(=O)O.
What is the InChIKey of 2-(2-cyanoethylsulfanylmethyl)benzoic acid?
The InChIKey is VRMHHVOBVLFRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S/c12-6-3-7-15-8-9-4-1-2-5-10(9)11(13)14/h1-2,4-5H,3,7-8H2,(H,13,14).
What are the key properties of 2-(2-cyanoethylsulfanylmethyl)benzoic acid?
2-(2-cyanoethylsulfanylmethyl)benzoic acid has a molecular weight of 221.28 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanoethylsulfanylmethyl)benzoic acid is sourced from PubChem (CID 18762382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).