(4-cyano-2-methoxyphenyl) 2-(3,4-difluorophenyl)sulfanylacetate

C16H11F2NO3S — CID 22830348

IUPAC(4-cyano-2-methoxyphenyl) 2-(3,4-difluorophenyl)sulfanylacetate
SMILESCOc1cc(C#N)ccc1OC(=O)CSc1ccc(F)c(F)c1
InChIInChI=1S/C16H11F2NO3S/c1-21-15-6-10(8-19)2-5-14(15)22-16(20)9-23-11-3-4-12(17)13(18)7-11/h2-7H,9H2,1H3
InChIKeyNHPMDDTUKBHQQG-UHFFFAOYSA-N
MW335.33 g/mol
LogP3.54
Rot. Bonds5

About (4-cyano-2-methoxyphenyl) 2-(3,4-difluorophenyl)sulfanylacetate

(4-cyano-2-methoxyphenyl) 2-(3,4-difluorophenyl)sulfanylacetate (PubChem CID 22830348) has the molecular formula C16H11F2NO3S and a molecular weight of 335.33 g/mol. Its IUPAC name is (4-cyano-2-methoxyphenyl) 2-(3,4-difluorophenyl)sulfanylacetate.

Molecular Properties

Compound Name(4-cyano-2-methoxyphenyl) 2-(3,4-difluorophenyl)sulfanylacetate
PubChem CID22830348
Molecular FormulaC16H11F2NO3S
Molecular Weight335.33 g/mol
Exact Mass335.04
IUPAC Name(4-cyano-2-methoxyphenyl) 2-(3,4-difluorophenyl)sulfanylacetate
SMILESCOc1cc(C#N)ccc1OC(=O)CSc1ccc(F)c(F)c1
InChIInChI=1S/C16H11F2NO3S/c1-21-15-6-10(8-19)2-5-14(15)22-16(20)9-23-11-3-4-12(17)13(18)7-11/h2-7H,9H2,1H3
InChIKeyNHPMDDTUKBHQQG-UHFFFAOYSA-N
XLogP3.54
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (4-cyano-2-methoxyphenyl) 2-(3,4-difluorophenyl)sulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-cyano-2-methoxyphenyl) 2-(3-fluorophenyl)acetate
CID 26891903
(4-cyano-2-methoxyphenyl) 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 42999752
(4-cyano-2-methoxyphenyl) 2-phenoxyacetate
CID 2715586
methyl 2-(4-cyanophenyl)sulfanylacetate
CID 43409182
(4-cyano-2-methoxyphenyl) 2-(5-acetyl-2-methoxyphenyl)acetate
CID 43024517
3-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]benzonitrile
CID 91880262
(4-cyano-2-methoxyphenyl) 3-(4-methylphenyl)propanoate
CID 51277764
(4-cyano-2-methoxyphenyl) 2-(2-acetyl-1H-isoquinolin-1-yl)acetate
CID 134012444
N-(4-cyano-2-methoxyphenyl)-3,4-difluorobenzamide
CID 104848992
(4-cyano-2-methoxyphenyl) 2-(5-fluoro-2-methyl-1H-indol-3-yl)acetate
CID 134005210
(4-cyano-2-methoxyphenyl) 3,5-dimethylbenzoate
CID 2715594
(4-cyano-2-methoxyphenyl) 2-(4-chlorophenoxy)-2-methylpropanoate
CID 2715598

Frequently Asked Questions

What is the IUPAC name of (4-cyano-2-methoxyphenyl) 2-(3,4-difluorophenyl)sulfanylacetate?
The IUPAC name of (4-cyano-2-methoxyphenyl) 2-(3,4-difluorophenyl)sulfanylacetate (CID 22830348) is (4-cyano-2-methoxyphenyl) 2-(3,4-difluorophenyl)sulfanylacetate.
What is the SMILES notation for (4-cyano-2-methoxyphenyl) 2-(3,4-difluorophenyl)sulfanylacetate?
The canonical SMILES for (4-cyano-2-methoxyphenyl) 2-(3,4-difluorophenyl)sulfanylacetate is COc1cc(C#N)ccc1OC(=O)CSc1ccc(F)c(F)c1.
What is the InChIKey of (4-cyano-2-methoxyphenyl) 2-(3,4-difluorophenyl)sulfanylacetate?
The InChIKey is NHPMDDTUKBHQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2NO3S/c1-21-15-6-10(8-19)2-5-14(15)22-16(20)9-23-11-3-4-12(17)13(18)7-11/h2-7H,9H2,1H3.
What are the key properties of (4-cyano-2-methoxyphenyl) 2-(3,4-difluorophenyl)sulfanylacetate?
(4-cyano-2-methoxyphenyl) 2-(3,4-difluorophenyl)sulfanylacetate has a molecular weight of 335.33 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2-methoxyphenyl) 2-(3,4-difluorophenyl)sulfanylacetate is sourced from PubChem (CID 22830348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).