3-chloro-4-methyl-4-methylsulfonylpent-2-enenitrile

C7H10ClNO2S — CID 77015270

IUPAC3-chloro-4-methyl-4-methylsulfonylpent-2-enenitrile
SMILESCC(C)(C(Cl)=CC#N)S(C)(=O)=O
InChIInChI=1S/C7H10ClNO2S/c1-7(2,12(3,10)11)6(8)4-5-9/h4H,1-3H3
InChIKeyDOHFLUYFKUGMLU-UHFFFAOYSA-N
MW207.68 g/mol
LogP1.46
Rot. Bonds2

About 3-chloro-4-methyl-4-methylsulfonylpent-2-enenitrile

3-chloro-4-methyl-4-methylsulfonylpent-2-enenitrile (PubChem CID 77015270) has the molecular formula C7H10ClNO2S and a molecular weight of 207.68 g/mol. Its IUPAC name is 3-chloro-4-methyl-4-methylsulfonylpent-2-enenitrile.

Molecular Properties

Compound Name3-chloro-4-methyl-4-methylsulfonylpent-2-enenitrile
PubChem CID77015270
Molecular FormulaC7H10ClNO2S
Molecular Weight207.68 g/mol
Exact Mass207.01
IUPAC Name3-chloro-4-methyl-4-methylsulfonylpent-2-enenitrile
SMILESCC(C)(C(Cl)=CC#N)S(C)(=O)=O
InChIInChI=1S/C7H10ClNO2S/c1-7(2,12(3,10)11)6(8)4-5-9/h4H,1-3H3
InChIKeyDOHFLUYFKUGMLU-UHFFFAOYSA-N
XLogP1.46
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.68
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-chloro-4-methyl-4-methylsulfonylpent-2-enenitrile 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

(Z)-2-methylsulfonylhex-2-enenitrile
CID 90046811
2-Methylsulfonylhex-2-enenitrile
CID 144589563
3-Chloro-2,4-dimethyl-4-methylsulfonylpent-2-enenitrile
CID 77015271
3-Chloro-2-ethyl-4-methyl-4-methylsulfonylpent-2-enenitrile
CID 77015284
(Z)-3-chloro-2,4-dimethyl-4-methylsulfonylpent-2-enenitrile
CID 133622359

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methyl-4-methylsulfonylpent-2-enenitrile?
The IUPAC name of 3-chloro-4-methyl-4-methylsulfonylpent-2-enenitrile (CID 77015270) is 3-chloro-4-methyl-4-methylsulfonylpent-2-enenitrile.
What is the SMILES notation for 3-chloro-4-methyl-4-methylsulfonylpent-2-enenitrile?
The canonical SMILES for 3-chloro-4-methyl-4-methylsulfonylpent-2-enenitrile is CC(C)(C(Cl)=CC#N)S(C)(=O)=O.
What is the InChIKey of 3-chloro-4-methyl-4-methylsulfonylpent-2-enenitrile?
The InChIKey is DOHFLUYFKUGMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClNO2S/c1-7(2,12(3,10)11)6(8)4-5-9/h4H,1-3H3.
What are the key properties of 3-chloro-4-methyl-4-methylsulfonylpent-2-enenitrile?
3-chloro-4-methyl-4-methylsulfonylpent-2-enenitrile has a molecular weight of 207.68 g/mol, XLogP of 1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methyl-4-methylsulfonylpent-2-enenitrile is sourced from PubChem (CID 77015270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).