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

C9H14ClNO2S — CID 77015284

IUPAC3-chloro-2-ethyl-4-methyl-4-methylsulfonylpent-2-enenitrile
SMILESCCC(C#N)=C(Cl)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C9H14ClNO2S/c1-5-7(6-11)8(10)9(2,3)14(4,12)13/h5H2,1-4H3
InChIKeyBTYMRKSPKJMAJN-UHFFFAOYSA-N
MW235.74 g/mol
LogP2.24
Rot. Bonds3

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

3-chloro-2-ethyl-4-methyl-4-methylsulfonylpent-2-enenitrile (PubChem CID 77015284) has the molecular formula C9H14ClNO2S and a molecular weight of 235.74 g/mol. Its IUPAC name is 3-chloro-2-ethyl-4-methyl-4-methylsulfonylpent-2-enenitrile.

Molecular Properties

Compound Name3-chloro-2-ethyl-4-methyl-4-methylsulfonylpent-2-enenitrile
PubChem CID77015284
Molecular FormulaC9H14ClNO2S
Molecular Weight235.74 g/mol
Exact Mass235.04
IUPAC Name3-chloro-2-ethyl-4-methyl-4-methylsulfonylpent-2-enenitrile
SMILESCCC(C#N)=C(Cl)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C9H14ClNO2S/c1-5-7(6-11)8(10)9(2,3)14(4,12)13/h5H2,1-4H3
InChIKeyBTYMRKSPKJMAJN-UHFFFAOYSA-N
XLogP2.24
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.74
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-chloro-2-ethyl-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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-ethyl-4-methyl-4-methylsulfonylpent-2-enenitrile?
The IUPAC name of 3-chloro-2-ethyl-4-methyl-4-methylsulfonylpent-2-enenitrile (CID 77015284) is 3-chloro-2-ethyl-4-methyl-4-methylsulfonylpent-2-enenitrile.
What is the SMILES notation for 3-chloro-2-ethyl-4-methyl-4-methylsulfonylpent-2-enenitrile?
The canonical SMILES for 3-chloro-2-ethyl-4-methyl-4-methylsulfonylpent-2-enenitrile is CCC(C#N)=C(Cl)C(C)(C)S(C)(=O)=O.
What is the InChIKey of 3-chloro-2-ethyl-4-methyl-4-methylsulfonylpent-2-enenitrile?
The InChIKey is BTYMRKSPKJMAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClNO2S/c1-5-7(6-11)8(10)9(2,3)14(4,12)13/h5H2,1-4H3.
What are the key properties of 3-chloro-2-ethyl-4-methyl-4-methylsulfonylpent-2-enenitrile?
3-chloro-2-ethyl-4-methyl-4-methylsulfonylpent-2-enenitrile has a molecular weight of 235.74 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-ethyl-4-methyl-4-methylsulfonylpent-2-enenitrile is sourced from PubChem (CID 77015284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).