methyl 5-(4-cyanophenyl)sulfanyl-2-ethylbenzoate

C17H15NO2S — CID 91878501

IUPACmethyl 5-(4-cyanophenyl)sulfanyl-2-ethylbenzoate
SMILESCCc1ccc(Sc2ccc(C#N)cc2)cc1C(=O)OC
InChIInChI=1S/C17H15NO2S/c1-3-13-6-9-15(10-16(13)17(19)20-2)21-14-7-4-12(11-18)5-8-14/h4-10H,3H2,1-2H3
InChIKeyWSOFHIZMBGKFGB-UHFFFAOYSA-N
MW297.38 g/mol
LogP4.06
Rot. Bonds4

About methyl 5-(4-cyanophenyl)sulfanyl-2-ethylbenzoate

methyl 5-(4-cyanophenyl)sulfanyl-2-ethylbenzoate (PubChem CID 91878501) has the molecular formula C17H15NO2S and a molecular weight of 297.38 g/mol. Its IUPAC name is methyl 5-(4-cyanophenyl)sulfanyl-2-ethylbenzoate.

Molecular Properties

Compound Namemethyl 5-(4-cyanophenyl)sulfanyl-2-ethylbenzoate
PubChem CID91878501
Molecular FormulaC17H15NO2S
Molecular Weight297.38 g/mol
Exact Mass297.08
IUPAC Namemethyl 5-(4-cyanophenyl)sulfanyl-2-ethylbenzoate
SMILESCCc1ccc(Sc2ccc(C#N)cc2)cc1C(=O)OC
InChIInChI=1S/C17H15NO2S/c1-3-13-6-9-15(10-16(13)17(19)20-2)21-14-7-4-12(11-18)5-8-14/h4-10H,3H2,1-2H3
InChIKeyWSOFHIZMBGKFGB-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-(4-cyanophenyl)sulfanyl-2-ethylbenzoic acid
CID 91878497
methyl 2-cyano-4-(4-cyanophenyl)sulfanylbenzoate
CID 91878440
methyl 4-(4-cyanophenyl)sulfanyl-2-iodobenzoate
CID 91878439
methyl 2-ethyl-5-methylsulfanylbenzoate
CID 91880894
2-ethyl-5-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91879440
methyl 4-(4-aminophenyl)sulfanyl-2-ethylbenzoate
CID 91880136
4-(4-cyanophenyl)sulfanylphthalic acid
CID 91878236
methyl 2-(4-cyanophenyl)sulfanyl-5-nitrobenzoate
CID 91878202
methyl 4-(4-ethylphenyl)sulfanyl-2-hydroxybenzoate
CID 91879403
methyl 4-[2-(4-cyanophenyl)ethynyl]-2-methoxybenzoate
CID 171396466
methyl 2-ethyl-5-methoxybenzoate
CID 89096132
methyl 5-(4-bromophenyl)sulfanyl-2-iodobenzoate
CID 91877184

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-cyanophenyl)sulfanyl-2-ethylbenzoate?
The IUPAC name of methyl 5-(4-cyanophenyl)sulfanyl-2-ethylbenzoate (CID 91878501) is methyl 5-(4-cyanophenyl)sulfanyl-2-ethylbenzoate.
What is the SMILES notation for methyl 5-(4-cyanophenyl)sulfanyl-2-ethylbenzoate?
The canonical SMILES for methyl 5-(4-cyanophenyl)sulfanyl-2-ethylbenzoate is CCc1ccc(Sc2ccc(C#N)cc2)cc1C(=O)OC.
What is the InChIKey of methyl 5-(4-cyanophenyl)sulfanyl-2-ethylbenzoate?
The InChIKey is WSOFHIZMBGKFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2S/c1-3-13-6-9-15(10-16(13)17(19)20-2)21-14-7-4-12(11-18)5-8-14/h4-10H,3H2,1-2H3.
What are the key properties of methyl 5-(4-cyanophenyl)sulfanyl-2-ethylbenzoate?
methyl 5-(4-cyanophenyl)sulfanyl-2-ethylbenzoate 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 5-(4-cyanophenyl)sulfanyl-2-ethylbenzoate is sourced from PubChem (CID 91878501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).