3-(1-chloroethyl)-4-methyl-1-methylsulfonylpentane

C9H19ClO2S — CID 62915524

IUPAC3-(1-chloroethyl)-4-methyl-1-methylsulfonylpentane
SMILESCC(C)C(CCS(C)(=O)=O)C(C)Cl
InChIInChI=1S/C9H19ClO2S/c1-7(2)9(8(3)10)5-6-13(4,11)12/h7-9H,5-6H2,1-4H3
InChIKeyGXFZYMRJVWASOL-UHFFFAOYSA-N
MW226.77 g/mol
LogP2.32
Rot. Bonds5

About 3-(1-chloroethyl)-4-methyl-1-methylsulfonylpentane

3-(1-chloroethyl)-4-methyl-1-methylsulfonylpentane (PubChem CID 62915524) has the molecular formula C9H19ClO2S and a molecular weight of 226.77 g/mol. Its IUPAC name is 3-(1-chloroethyl)-4-methyl-1-methylsulfonylpentane.

Molecular Properties

Compound Name3-(1-chloroethyl)-4-methyl-1-methylsulfonylpentane
PubChem CID62915524
Molecular FormulaC9H19ClO2S
Molecular Weight226.77 g/mol
Exact Mass226.08
IUPAC Name3-(1-chloroethyl)-4-methyl-1-methylsulfonylpentane
SMILESCC(C)C(CCS(C)(=O)=O)C(C)Cl
InChIInChI=1S/C9H19ClO2S/c1-7(2)9(8(3)10)5-6-13(4,11)12/h7-9H,5-6H2,1-4H3
InChIKeyGXFZYMRJVWASOL-UHFFFAOYSA-N
XLogP2.32
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.77
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(1-chloroethyl)-4-methyl-1-methylsulfonylpentane 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-(1-chloroethyl)-4-methyl-1-methylsulfonylpentane?
The IUPAC name of 3-(1-chloroethyl)-4-methyl-1-methylsulfonylpentane (CID 62915524) is 3-(1-chloroethyl)-4-methyl-1-methylsulfonylpentane.
What is the SMILES notation for 3-(1-chloroethyl)-4-methyl-1-methylsulfonylpentane?
The canonical SMILES for 3-(1-chloroethyl)-4-methyl-1-methylsulfonylpentane is CC(C)C(CCS(C)(=O)=O)C(C)Cl.
What is the InChIKey of 3-(1-chloroethyl)-4-methyl-1-methylsulfonylpentane?
The InChIKey is GXFZYMRJVWASOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19ClO2S/c1-7(2)9(8(3)10)5-6-13(4,11)12/h7-9H,5-6H2,1-4H3.
What are the key properties of 3-(1-chloroethyl)-4-methyl-1-methylsulfonylpentane?
3-(1-chloroethyl)-4-methyl-1-methylsulfonylpentane has a molecular weight of 226.77 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chloroethyl)-4-methyl-1-methylsulfonylpentane is sourced from PubChem (CID 62915524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).