(4-cyanophenyl)methyl 2-chloro-5-methylsulfanylbenzoate

C16H12ClNO2S — CID 2377385

IUPAC(4-cyanophenyl)methyl 2-chloro-5-methylsulfanylbenzoate
SMILESCSc1ccc(Cl)c(C(=O)OCc2ccc(C#N)cc2)c1
InChIInChI=1S/C16H12ClNO2S/c1-21-13-6-7-15(17)14(8-13)16(19)20-10-12-4-2-11(9-18)3-5-12/h2-8H,10H2,1H3
InChIKeyBVJHMHTZIVVFGP-UHFFFAOYSA-N
MW317.80 g/mol
LogP4.29
Rot. Bonds4

About (4-cyanophenyl)methyl 2-chloro-5-methylsulfanylbenzoate

(4-cyanophenyl)methyl 2-chloro-5-methylsulfanylbenzoate (PubChem CID 2377385) has the molecular formula C16H12ClNO2S and a molecular weight of 317.80 g/mol. Its IUPAC name is (4-cyanophenyl)methyl 2-chloro-5-methylsulfanylbenzoate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl 2-chloro-5-methylsulfanylbenzoate
PubChem CID2377385
Molecular FormulaC16H12ClNO2S
Molecular Weight317.80 g/mol
Exact Mass317.03
IUPAC Name(4-cyanophenyl)methyl 2-chloro-5-methylsulfanylbenzoate
SMILESCSc1ccc(Cl)c(C(=O)OCc2ccc(C#N)cc2)c1
InChIInChI=1S/C16H12ClNO2S/c1-21-13-6-7-15(17)14(8-13)16(19)20-10-12-4-2-11(9-18)3-5-12/h2-8H,10H2,1H3
InChIKeyBVJHMHTZIVVFGP-UHFFFAOYSA-N
XLogP4.29
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.80
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-carbamoylphenyl)methyl 2-chloro-5-methylsulfanylbenzoate
CID 27312319
(4-cyanophenyl)methyl 2,4-dichloro-5-fluorobenzoate
CID 8648674
(4-cyanophenyl)methyl 2-chloro-5-methylsulfonylbenzoate
CID 2502917
(4-methylsulfanylphenyl)methyl 2-(4-cyanophenoxy)acetate
CID 7843363
(4-chlorophenyl)methyl 2-methoxy-4-methylsulfanylbenzoate
CID 23732208
(4-chlorophenyl)methyl 4-cyanobenzoate
CID 2592542
(4-methylsulfanylphenyl)methyl 2-(2-cyanophenyl)benzoate
CID 7522795
(4-cyanophenyl)methyl 2-ethylsulfanylbenzoate
CID 8658159
2-chloro-N-[1-(4-cyanophenyl)ethyl]-N-ethyl-5-methylsulfanylbenzamide
CID 55592511
(4-cyanophenyl)methyl 3-hydroxynaphthalene-2-carboxylate
CID 2371734
(4-cyanophenyl)methyl 2-amino-6-chlorobenzoate
CID 63663640
(4-cyanophenyl)methyl 5-amino-2-methylpyridine-3-carboxylate
CID 61323202

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl 2-chloro-5-methylsulfanylbenzoate?
The IUPAC name of (4-cyanophenyl)methyl 2-chloro-5-methylsulfanylbenzoate (CID 2377385) is (4-cyanophenyl)methyl 2-chloro-5-methylsulfanylbenzoate.
What is the SMILES notation for (4-cyanophenyl)methyl 2-chloro-5-methylsulfanylbenzoate?
The canonical SMILES for (4-cyanophenyl)methyl 2-chloro-5-methylsulfanylbenzoate is CSc1ccc(Cl)c(C(=O)OCc2ccc(C#N)cc2)c1.
What is the InChIKey of (4-cyanophenyl)methyl 2-chloro-5-methylsulfanylbenzoate?
The InChIKey is BVJHMHTZIVVFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO2S/c1-21-13-6-7-15(17)14(8-13)16(19)20-10-12-4-2-11(9-18)3-5-12/h2-8H,10H2,1H3.
What are the key properties of (4-cyanophenyl)methyl 2-chloro-5-methylsulfanylbenzoate?
(4-cyanophenyl)methyl 2-chloro-5-methylsulfanylbenzoate has a molecular weight of 317.80 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl 2-chloro-5-methylsulfanylbenzoate is sourced from PubChem (CID 2377385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).