5-(4-cyanophenyl)sulfanyl-2-ethylbenzoic acid

C16H13NO2S — CID 91878497

IUPAC5-(4-cyanophenyl)sulfanyl-2-ethylbenzoic acid
SMILESCCc1ccc(Sc2ccc(C#N)cc2)cc1C(=O)O
InChIInChI=1S/C16H13NO2S/c1-2-12-5-8-14(9-15(12)16(18)19)20-13-6-3-11(10-17)4-7-13/h3-9H,2H2,1H3,(H,18,19)
InChIKeyBVJSYRRHLXBAAR-UHFFFAOYSA-N
MW283.35 g/mol
LogP3.97
Rot. Bonds4

About 5-(4-cyanophenyl)sulfanyl-2-ethylbenzoic acid

5-(4-cyanophenyl)sulfanyl-2-ethylbenzoic acid (PubChem CID 91878497) has the molecular formula C16H13NO2S and a molecular weight of 283.35 g/mol. Its IUPAC name is 5-(4-cyanophenyl)sulfanyl-2-ethylbenzoic acid.

Molecular Properties

Compound Name5-(4-cyanophenyl)sulfanyl-2-ethylbenzoic acid
PubChem CID91878497
Molecular FormulaC16H13NO2S
Molecular Weight283.35 g/mol
Exact Mass283.07
IUPAC Name5-(4-cyanophenyl)sulfanyl-2-ethylbenzoic acid
SMILESCCc1ccc(Sc2ccc(C#N)cc2)cc1C(=O)O
InChIInChI=1S/C16H13NO2S/c1-2-12-5-8-14(9-15(12)16(18)19)20-13-6-3-11(10-17)4-7-13/h3-9H,2H2,1H3,(H,18,19)
InChIKeyBVJSYRRHLXBAAR-UHFFFAOYSA-N
XLogP3.97
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-(4-cyanophenyl)sulfanyl-2-ethylbenzoate
CID 91878501
4-(4-cyanophenyl)sulfanylphthalic acid
CID 91878236
2-ethyl-5-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91879440
2-amino-5-(4-ethylphenyl)sulfanylbenzoic acid
CID 91880175
2-(4-cyanophenyl)sulfanyl-5-iodobenzoic acid
CID 91877821
2-cyano-5-(4-iodophenyl)sulfanylbenzoic acid
CID 91877792
methyl 2-cyano-4-(4-cyanophenyl)sulfanylbenzoate
CID 91878440
2-(2-carboxyethyl)-5-cyanobenzoic acid
CID 91883361
methyl 4-(4-cyanophenyl)sulfanyl-2-iodobenzoate
CID 91878439
5-[4-(carboxymethyl)phenyl]sulfanyl-2-ethoxycarbonylbenzoic acid
CID 91879258
N-[2-amino-5-(4-cyanophenyl)sulfanylphenyl]acetamide
CID 70626300
5-[4-(carboxymethyl)phenyl]sulfanyl-2-iodobenzoic acid
CID 91878004

Frequently Asked Questions

What is the IUPAC name of 5-(4-cyanophenyl)sulfanyl-2-ethylbenzoic acid?
The IUPAC name of 5-(4-cyanophenyl)sulfanyl-2-ethylbenzoic acid (CID 91878497) is 5-(4-cyanophenyl)sulfanyl-2-ethylbenzoic acid.
What is the SMILES notation for 5-(4-cyanophenyl)sulfanyl-2-ethylbenzoic acid?
The canonical SMILES for 5-(4-cyanophenyl)sulfanyl-2-ethylbenzoic acid is CCc1ccc(Sc2ccc(C#N)cc2)cc1C(=O)O.
What is the InChIKey of 5-(4-cyanophenyl)sulfanyl-2-ethylbenzoic acid?
The InChIKey is BVJSYRRHLXBAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2S/c1-2-12-5-8-14(9-15(12)16(18)19)20-13-6-3-11(10-17)4-7-13/h3-9H,2H2,1H3,(H,18,19).
What are the key properties of 5-(4-cyanophenyl)sulfanyl-2-ethylbenzoic acid?
5-(4-cyanophenyl)sulfanyl-2-ethylbenzoic acid has a molecular weight of 283.35 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyanophenyl)sulfanyl-2-ethylbenzoic acid is sourced from PubChem (CID 91878497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).