2-[(2-cyanophenyl)methylsulfanylmethyl]benzoic acid

C16H13NO2S — CID 82178025

IUPAC2-[(2-cyanophenyl)methylsulfanylmethyl]benzoic acid
SMILESN#Cc1ccccc1CSCc1ccccc1C(=O)O
InChIInChI=1S/C16H13NO2S/c17-9-12-5-1-2-6-13(12)10-20-11-14-7-3-4-8-15(14)16(18)19/h1-8H,10-11H2,(H,18,19)
InChIKeyAAQOZURBVHOYSQ-UHFFFAOYSA-N
MW283.35 g/mol
LogP3.69
Rot. Bonds5

About 2-[(2-cyanophenyl)methylsulfanylmethyl]benzoic acid

2-[(2-cyanophenyl)methylsulfanylmethyl]benzoic acid (PubChem CID 82178025) has the molecular formula C16H13NO2S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-[(2-cyanophenyl)methylsulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name2-[(2-cyanophenyl)methylsulfanylmethyl]benzoic acid
PubChem CID82178025
Molecular FormulaC16H13NO2S
Molecular Weight283.35 g/mol
Exact Mass283.07
IUPAC Name2-[(2-cyanophenyl)methylsulfanylmethyl]benzoic acid
SMILESN#Cc1ccccc1CSCc1ccccc1C(=O)O
InChIInChI=1S/C16H13NO2S/c17-9-12-5-1-2-6-13(12)10-20-11-14-7-3-4-8-15(14)16(18)19/h1-8H,10-11H2,(H,18,19)
InChIKeyAAQOZURBVHOYSQ-UHFFFAOYSA-N
XLogP3.69
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-cyanoethylsulfanylmethyl)benzoic acid
CID 18762382
2-[(2-fluorophenyl)methylsulfanylmethyl]benzoic acid
CID 82177981
2-(ethylsulfanylmethyl)benzoic acid
CID 12757760
2-[(2-amino-2-oxoethyl)sulfanylmethyl]benzoic acid
CID 82177510
2-(cyanomethylsulfanylmethyl)benzonitrile
CID 82178139
2-[(2-cyanophenyl)methylamino]benzoic acid
CID 107935866
2-[(4-chlorophenyl)methylsulfanylmethyl]benzoic acid
CID 82177923
N-benzyl-2-[(2-cyanophenyl)methylsulfanyl]acetamide
CID 8967089
2-[(2-cyanophenyl)methylsulfanyl]propanoic acid
CID 24691574
2-[3-(2-cyanophenyl)-2-oxopropyl]benzonitrile
CID 13459099
N-[(2R)-butan-2-yl]-2-[(2-cyanophenyl)methylsulfanyl]acetamide
CID 8967589
ethyl 4-[(2-cyanophenyl)methylsulfanylmethyl]benzoate
CID 94804922

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyanophenyl)methylsulfanylmethyl]benzoic acid?
The IUPAC name of 2-[(2-cyanophenyl)methylsulfanylmethyl]benzoic acid (CID 82178025) is 2-[(2-cyanophenyl)methylsulfanylmethyl]benzoic acid.
What is the SMILES notation for 2-[(2-cyanophenyl)methylsulfanylmethyl]benzoic acid?
The canonical SMILES for 2-[(2-cyanophenyl)methylsulfanylmethyl]benzoic acid is N#Cc1ccccc1CSCc1ccccc1C(=O)O.
What is the InChIKey of 2-[(2-cyanophenyl)methylsulfanylmethyl]benzoic acid?
The InChIKey is AAQOZURBVHOYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2S/c17-9-12-5-1-2-6-13(12)10-20-11-14-7-3-4-8-15(14)16(18)19/h1-8H,10-11H2,(H,18,19).
What are the key properties of 2-[(2-cyanophenyl)methylsulfanylmethyl]benzoic acid?
2-[(2-cyanophenyl)methylsulfanylmethyl]benzoic acid has a molecular weight of 283.35 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyanophenyl)methylsulfanylmethyl]benzoic acid is sourced from PubChem (CID 82178025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).