2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfanylacetonitrile

C13H17NOS — CID 116853795

IUPAC2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfanylacetonitrile
SMILESCOc1cc(C)c(SCC#N)cc1C(C)C
InChIInChI=1S/C13H17NOS/c1-9(2)11-8-13(16-6-5-14)10(3)7-12(11)15-4/h7-9H,6H2,1-4H3
InChIKeyZOQFXJYYXAJGDH-UHFFFAOYSA-N
MW235.35 g/mol
LogP3.74
Rot. Bonds4

About 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfanylacetonitrile

2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfanylacetonitrile (PubChem CID 116853795) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfanylacetonitrile.

Molecular Properties

Compound Name2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfanylacetonitrile
PubChem CID116853795
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Name2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfanylacetonitrile
SMILESCOc1cc(C)c(SCC#N)cc1C(C)C
InChIInChI=1S/C13H17NOS/c1-9(2)11-8-13(16-6-5-14)10(3)7-12(11)15-4/h7-9H,6H2,1-4H3
InChIKeyZOQFXJYYXAJGDH-UHFFFAOYSA-N
XLogP3.74
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfanylacetonitrile 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

2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfanylacetaldehyde
CID 177025539
1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-2-sulfanylethanol
CID 116829986
N-(cyanomethyl)-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)acetamide
CID 96665573
2-(3-chloro-6-methoxy-2,4-dimethylphenyl)sulfanylacetonitrile
CID 116853812
2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylacetonitrile
CID 116853692
4-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxobutanenitrile
CID 94977910
1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-2,2-dimethylcyclopropane-1-carbonitrile
CID 116842299
2-[(5-chloro-6-methoxy-2-propan-2-yl-3-pyridinyl)sulfanyl]acetonitrile
CID 130474382
2,4-dimethoxy-5-propan-2-ylbenzonitrile
CID 117293477
2-(2,5-dimethylphenyl)sulfanylacetonitrile
CID 3277206
2-(2,4,6-trimethoxyphenyl)sulfanylacetonitrile
CID 116853829
2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylamino]ethanethiol
CID 115223937

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfanylacetonitrile?
The IUPAC name of 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfanylacetonitrile (CID 116853795) is 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfanylacetonitrile.
What is the SMILES notation for 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfanylacetonitrile?
The canonical SMILES for 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfanylacetonitrile is COc1cc(C)c(SCC#N)cc1C(C)C.
What is the InChIKey of 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfanylacetonitrile?
The InChIKey is ZOQFXJYYXAJGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS/c1-9(2)11-8-13(16-6-5-14)10(3)7-12(11)15-4/h7-9H,6H2,1-4H3.
What are the key properties of 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfanylacetonitrile?
2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfanylacetonitrile has a molecular weight of 235.35 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfanylacetonitrile is sourced from PubChem (CID 116853795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).