3-(1-chloroethyl)-1-ethylsulfonyl-4-methylpentane

C10H21ClO2S — CID 62915706

IUPAC3-(1-chloroethyl)-1-ethylsulfonyl-4-methylpentane
SMILESCCS(=O)(=O)CCC(C(C)C)C(C)Cl
InChIInChI=1S/C10H21ClO2S/c1-5-14(12,13)7-6-10(8(2)3)9(4)11/h8-10H,5-7H2,1-4H3
InChIKeyCVWQAGKSAQTLGJ-UHFFFAOYSA-N
MW240.80 g/mol
LogP2.71
Rot. Bonds6

About 3-(1-chloroethyl)-1-ethylsulfonyl-4-methylpentane

3-(1-chloroethyl)-1-ethylsulfonyl-4-methylpentane (PubChem CID 62915706) has the molecular formula C10H21ClO2S and a molecular weight of 240.80 g/mol. Its IUPAC name is 3-(1-chloroethyl)-1-ethylsulfonyl-4-methylpentane.

Molecular Properties

Compound Name3-(1-chloroethyl)-1-ethylsulfonyl-4-methylpentane
PubChem CID62915706
Molecular FormulaC10H21ClO2S
Molecular Weight240.80 g/mol
Exact Mass240.10
IUPAC Name3-(1-chloroethyl)-1-ethylsulfonyl-4-methylpentane
SMILESCCS(=O)(=O)CCC(C(C)C)C(C)Cl
InChIInChI=1S/C10H21ClO2S/c1-5-14(12,13)7-6-10(8(2)3)9(4)11/h8-10H,5-7H2,1-4H3
InChIKeyCVWQAGKSAQTLGJ-UHFFFAOYSA-N
XLogP2.71
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.80
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(1-chloroethyl)-1-ethylsulfonyl-4-methylpentane 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)-1-ethylsulfonyl-4-methylpentane?
The IUPAC name of 3-(1-chloroethyl)-1-ethylsulfonyl-4-methylpentane (CID 62915706) is 3-(1-chloroethyl)-1-ethylsulfonyl-4-methylpentane.
What is the SMILES notation for 3-(1-chloroethyl)-1-ethylsulfonyl-4-methylpentane?
The canonical SMILES for 3-(1-chloroethyl)-1-ethylsulfonyl-4-methylpentane is CCS(=O)(=O)CCC(C(C)C)C(C)Cl.
What is the InChIKey of 3-(1-chloroethyl)-1-ethylsulfonyl-4-methylpentane?
The InChIKey is CVWQAGKSAQTLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21ClO2S/c1-5-14(12,13)7-6-10(8(2)3)9(4)11/h8-10H,5-7H2,1-4H3.
What are the key properties of 3-(1-chloroethyl)-1-ethylsulfonyl-4-methylpentane?
3-(1-chloroethyl)-1-ethylsulfonyl-4-methylpentane has a molecular weight of 240.80 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chloroethyl)-1-ethylsulfonyl-4-methylpentane is sourced from PubChem (CID 62915706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).