methyl 3-cyano-4-(4-ethylphenyl)sulfanylbenzoate

C17H15NO2S — CID 91879425

IUPACmethyl 3-cyano-4-(4-ethylphenyl)sulfanylbenzoate
SMILESCCc1ccc(Sc2ccc(C(=O)OC)cc2C#N)cc1
InChIInChI=1S/C17H15NO2S/c1-3-12-4-7-15(8-5-12)21-16-9-6-13(17(19)20-2)10-14(16)11-18/h4-10H,3H2,1-2H3
InChIKeyKOJLLDSQRYUXBA-UHFFFAOYSA-N
MW297.38 g/mol
LogP4.06
Rot. Bonds4

About methyl 3-cyano-4-(4-ethylphenyl)sulfanylbenzoate

methyl 3-cyano-4-(4-ethylphenyl)sulfanylbenzoate (PubChem CID 91879425) has the molecular formula C17H15NO2S and a molecular weight of 297.38 g/mol. Its IUPAC name is methyl 3-cyano-4-(4-ethylphenyl)sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 3-cyano-4-(4-ethylphenyl)sulfanylbenzoate
PubChem CID91879425
Molecular FormulaC17H15NO2S
Molecular Weight297.38 g/mol
Exact Mass297.08
IUPAC Namemethyl 3-cyano-4-(4-ethylphenyl)sulfanylbenzoate
SMILESCCc1ccc(Sc2ccc(C(=O)OC)cc2C#N)cc1
InChIInChI=1S/C17H15NO2S/c1-3-12-4-7-15(8-5-12)21-16-9-6-13(17(19)20-2)10-14(16)11-18/h4-10H,3H2,1-2H3
InChIKeyKOJLLDSQRYUXBA-UHFFFAOYSA-N
XLogP4.06
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-ethyl-2-(4-iodophenyl)sulfanylbenzonitrile
CID 91878144
methyl 4-(4-cyanophenyl)sulfanyl-3-nitrobenzoate
CID 91878451
4-[4-(carboxymethyl)-2-cyanophenyl]sulfanylbenzoic acid
CID 91878665
dimethyl 2-cyanobenzene-1,4-dicarboxylate
CID 604834
methyl 4-(4-cyano-3-fluorophenyl)sulfanylbenzoate
CID 91878480
2-[3-hydroxy-4-(4-methoxycarbonylphenyl)sulfanylphenyl]acetic acid
CID 91879216
methyl 3-iodo-4-(4-nitrophenyl)sulfanylbenzoate
CID 91879376
methyl 3-bromo-4-(4-nitrophenyl)sulfanylbenzoate
CID 91879375
3-chloro-4-(4-ethylphenyl)sulfanylbenzoic acid
CID 91878865
5-methoxycarbonyl-2-(4-nitrophenyl)sulfanylbenzoic acid
CID 91879370
2-hydroxyethyl 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanyl-3-cyanobenzoate
CID 58283569
methyl 3,5-dicyano-4-hydroxybenzoate
CID 155291053

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-4-(4-ethylphenyl)sulfanylbenzoate?
The IUPAC name of methyl 3-cyano-4-(4-ethylphenyl)sulfanylbenzoate (CID 91879425) is methyl 3-cyano-4-(4-ethylphenyl)sulfanylbenzoate.
What is the SMILES notation for methyl 3-cyano-4-(4-ethylphenyl)sulfanylbenzoate?
The canonical SMILES for methyl 3-cyano-4-(4-ethylphenyl)sulfanylbenzoate is CCc1ccc(Sc2ccc(C(=O)OC)cc2C#N)cc1.
What is the InChIKey of methyl 3-cyano-4-(4-ethylphenyl)sulfanylbenzoate?
The InChIKey is KOJLLDSQRYUXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2S/c1-3-12-4-7-15(8-5-12)21-16-9-6-13(17(19)20-2)10-14(16)11-18/h4-10H,3H2,1-2H3.
What are the key properties of methyl 3-cyano-4-(4-ethylphenyl)sulfanylbenzoate?
methyl 3-cyano-4-(4-ethylphenyl)sulfanylbenzoate has a molecular weight of 297.38 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-4-(4-ethylphenyl)sulfanylbenzoate is sourced from PubChem (CID 91879425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).