(4-methylsulfanylphenyl)methyl 2-(4-cyanophenoxy)acetate

C17H15NO3S — CID 7843363

IUPAC(4-methylsulfanylphenyl)methyl 2-(4-cyanophenoxy)acetate
SMILESCSc1ccc(COC(=O)COc2ccc(C#N)cc2)cc1
InChIInChI=1S/C17H15NO3S/c1-22-16-8-4-14(5-9-16)11-21-17(19)12-20-15-6-2-13(10-18)3-7-15/h2-9H,11-12H2,1H3
InChIKeyMBFILPKTVPBPEC-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.40
Rot. Bonds6

About (4-methylsulfanylphenyl)methyl 2-(4-cyanophenoxy)acetate

(4-methylsulfanylphenyl)methyl 2-(4-cyanophenoxy)acetate (PubChem CID 7843363) has the molecular formula C17H15NO3S and a molecular weight of 313.38 g/mol. Its IUPAC name is (4-methylsulfanylphenyl)methyl 2-(4-cyanophenoxy)acetate.

Molecular Properties

Compound Name(4-methylsulfanylphenyl)methyl 2-(4-cyanophenoxy)acetate
PubChem CID7843363
Molecular FormulaC17H15NO3S
Molecular Weight313.38 g/mol
Exact Mass313.08
IUPAC Name(4-methylsulfanylphenyl)methyl 2-(4-cyanophenoxy)acetate
SMILESCSc1ccc(COC(=O)COc2ccc(C#N)cc2)cc1
InChIInChI=1S/C17H15NO3S/c1-22-16-8-4-14(5-9-16)11-21-17(19)12-20-15-6-2-13(10-18)3-7-15/h2-9H,11-12H2,1H3
InChIKeyMBFILPKTVPBPEC-UHFFFAOYSA-N
XLogP3.40
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-fluoro-4-methoxyphenyl)methyl 2-(4-cyanophenoxy)acetate
CID 7843015
(3-methylphenyl)methyl 2-(4-cyanophenoxy)acetate
CID 9141415
2-(4-cyanophenoxy)ethyl 2-(4-ethylphenoxy)acetate
CID 30046988
(4-cyanophenyl)methyl 2-(2,4,6-trimethylphenoxy)acetate
CID 7997786
(2-amino-2-oxoethyl) 2-(4-cyanophenoxy)acetate
CID 2098514
(4-cyanophenyl)methyl 2-chloro-5-methylsulfanylbenzoate
CID 2377385
(3-cyanophenyl)methyl 2-(4-fluorophenoxy)acetate
CID 41383660
[4-[(2-phenoxyacetyl)oxymethyl]phenyl]methyl 2-phenoxyacetate
CID 2362107
(4-bromo-2,5-dimethoxyphenyl)methyl 2-(4-cyanophenoxy)acetate
CID 9140937
(4-methylphenyl)methyl 2-(4-aminophenoxy)acetate
CID 61321197
(4-fluorophenyl)methyl 2-(4-aminophenoxy)acetate
CID 61321388
benzyl 2-(4-cyanophenyl)sulfanylacetate
CID 22666601

Frequently Asked Questions

What is the IUPAC name of (4-methylsulfanylphenyl)methyl 2-(4-cyanophenoxy)acetate?
The IUPAC name of (4-methylsulfanylphenyl)methyl 2-(4-cyanophenoxy)acetate (CID 7843363) is (4-methylsulfanylphenyl)methyl 2-(4-cyanophenoxy)acetate.
What is the SMILES notation for (4-methylsulfanylphenyl)methyl 2-(4-cyanophenoxy)acetate?
The canonical SMILES for (4-methylsulfanylphenyl)methyl 2-(4-cyanophenoxy)acetate is CSc1ccc(COC(=O)COc2ccc(C#N)cc2)cc1.
What is the InChIKey of (4-methylsulfanylphenyl)methyl 2-(4-cyanophenoxy)acetate?
The InChIKey is MBFILPKTVPBPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3S/c1-22-16-8-4-14(5-9-16)11-21-17(19)12-20-15-6-2-13(10-18)3-7-15/h2-9H,11-12H2,1H3.
What are the key properties of (4-methylsulfanylphenyl)methyl 2-(4-cyanophenoxy)acetate?
(4-methylsulfanylphenyl)methyl 2-(4-cyanophenoxy)acetate has a molecular weight of 313.38 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfanylphenyl)methyl 2-(4-cyanophenoxy)acetate is sourced from PubChem (CID 7843363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).