tert-butyl 2-(3-chloro-4-cyanophenyl)sulfanylacetate

C13H14ClNO2S — CID 116686984

IUPACtert-butyl 2-(3-chloro-4-cyanophenyl)sulfanylacetate
SMILESCC(C)(C)OC(=O)CSc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C13H14ClNO2S/c1-13(2,3)17-12(16)8-18-10-5-4-9(7-15)11(14)6-10/h4-6H,8H2,1-3H3
InChIKeyLVMRLZAFUNUMMN-UHFFFAOYSA-N
MW283.78 g/mol
LogP3.65
Rot. Bonds3

About tert-butyl 2-(3-chloro-4-cyanophenyl)sulfanylacetate

tert-butyl 2-(3-chloro-4-cyanophenyl)sulfanylacetate (PubChem CID 116686984) has the molecular formula C13H14ClNO2S and a molecular weight of 283.78 g/mol. Its IUPAC name is tert-butyl 2-(3-chloro-4-cyanophenyl)sulfanylacetate.

Molecular Properties

Compound Nametert-butyl 2-(3-chloro-4-cyanophenyl)sulfanylacetate
PubChem CID116686984
Molecular FormulaC13H14ClNO2S
Molecular Weight283.78 g/mol
Exact Mass283.04
IUPAC Nametert-butyl 2-(3-chloro-4-cyanophenyl)sulfanylacetate
SMILESCC(C)(C)OC(=O)CSc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C13H14ClNO2S/c1-13(2,3)17-12(16)8-18-10-5-4-9(7-15)11(14)6-10/h4-6H,8H2,1-3H3
InChIKeyLVMRLZAFUNUMMN-UHFFFAOYSA-N
XLogP3.65
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.78
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-(3-chloro-4-cyanophenyl)sulfanylacetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-chloro-4-cyanophenyl)sulfanylacetate?
The IUPAC name of tert-butyl 2-(3-chloro-4-cyanophenyl)sulfanylacetate (CID 116686984) is tert-butyl 2-(3-chloro-4-cyanophenyl)sulfanylacetate.
What is the SMILES notation for tert-butyl 2-(3-chloro-4-cyanophenyl)sulfanylacetate?
The canonical SMILES for tert-butyl 2-(3-chloro-4-cyanophenyl)sulfanylacetate is CC(C)(C)OC(=O)CSc1ccc(C#N)c(Cl)c1.
What is the InChIKey of tert-butyl 2-(3-chloro-4-cyanophenyl)sulfanylacetate?
The InChIKey is LVMRLZAFUNUMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO2S/c1-13(2,3)17-12(16)8-18-10-5-4-9(7-15)11(14)6-10/h4-6H,8H2,1-3H3.
What are the key properties of tert-butyl 2-(3-chloro-4-cyanophenyl)sulfanylacetate?
tert-butyl 2-(3-chloro-4-cyanophenyl)sulfanylacetate has a molecular weight of 283.78 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-chloro-4-cyanophenyl)sulfanylacetate is sourced from PubChem (CID 116686984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).