methyl 2-cyano-4-(4-cyanophenyl)sulfanylbenzoate

C16H10N2O2S — CID 91878440

IUPACmethyl 2-cyano-4-(4-cyanophenyl)sulfanylbenzoate
SMILESCOC(=O)c1ccc(Sc2ccc(C#N)cc2)cc1C#N
InChIInChI=1S/C16H10N2O2S/c1-20-16(19)15-7-6-14(8-12(15)10-18)21-13-4-2-11(9-17)3-5-13/h2-8H,1H3
InChIKeyGXVVADHQIYKIQZ-UHFFFAOYSA-N
MW294.34 g/mol
LogP3.37
Rot. Bonds3

About methyl 2-cyano-4-(4-cyanophenyl)sulfanylbenzoate

methyl 2-cyano-4-(4-cyanophenyl)sulfanylbenzoate (PubChem CID 91878440) has the molecular formula C16H10N2O2S and a molecular weight of 294.34 g/mol. Its IUPAC name is methyl 2-cyano-4-(4-cyanophenyl)sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-cyano-4-(4-cyanophenyl)sulfanylbenzoate
PubChem CID91878440
Molecular FormulaC16H10N2O2S
Molecular Weight294.34 g/mol
Exact Mass294.05
IUPAC Namemethyl 2-cyano-4-(4-cyanophenyl)sulfanylbenzoate
SMILESCOC(=O)c1ccc(Sc2ccc(C#N)cc2)cc1C#N
InChIInChI=1S/C16H10N2O2S/c1-20-16(19)15-7-6-14(8-12(15)10-18)21-13-4-2-11(9-17)3-5-13/h2-8H,1H3
InChIKeyGXVVADHQIYKIQZ-UHFFFAOYSA-N
XLogP3.37
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(4-cyanophenyl)sulfanyl-2-iodobenzoate
CID 91878439
methyl 5-(4-cyanophenyl)sulfanyl-2-ethylbenzoate
CID 91878501
dimethyl 2-cyanobenzene-1,4-dicarboxylate
CID 604834
methyl 2-(4-cyanophenyl)sulfanyl-5-nitrobenzoate
CID 91878202
4-(3-cyano-4-ethoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878776
4-(4-cyanophenyl)sulfanylphthalic acid
CID 91878236
methyl 4-[2-(4-cyanophenyl)ethynyl]-2-methoxybenzoate
CID 171396466
methyl 4-(4-cyano-3-fluorophenyl)sulfanylbenzoate
CID 91878480
methyl 4-(4-cyanophenyl)sulfanyl-3-nitrobenzoate
CID 91878451
methyl 2-cyano-4-(dimethylamino)benzoate
CID 66909106
2-methoxycarbonyl-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878764
4-(4-chlorophenyl)sulfanyl-2-cyanobenzoic acid
CID 91876810

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-4-(4-cyanophenyl)sulfanylbenzoate?
The IUPAC name of methyl 2-cyano-4-(4-cyanophenyl)sulfanylbenzoate (CID 91878440) is methyl 2-cyano-4-(4-cyanophenyl)sulfanylbenzoate.
What is the SMILES notation for methyl 2-cyano-4-(4-cyanophenyl)sulfanylbenzoate?
The canonical SMILES for methyl 2-cyano-4-(4-cyanophenyl)sulfanylbenzoate is COC(=O)c1ccc(Sc2ccc(C#N)cc2)cc1C#N.
What is the InChIKey of methyl 2-cyano-4-(4-cyanophenyl)sulfanylbenzoate?
The InChIKey is GXVVADHQIYKIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O2S/c1-20-16(19)15-7-6-14(8-12(15)10-18)21-13-4-2-11(9-17)3-5-13/h2-8H,1H3.
What are the key properties of methyl 2-cyano-4-(4-cyanophenyl)sulfanylbenzoate?
methyl 2-cyano-4-(4-cyanophenyl)sulfanylbenzoate has a molecular weight of 294.34 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-4-(4-cyanophenyl)sulfanylbenzoate is sourced from PubChem (CID 91878440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).