3-(2-chloroethylsulfanyl)-2-methyloxolane

C7H13ClOS — CID 107746824

IUPAC3-(2-chloroethylsulfanyl)-2-methyloxolane
SMILESCC1OCCC1SCCCl
InChIInChI=1S/C7H13ClOS/c1-6-7(2-4-9-6)10-5-3-8/h6-7H,2-5H2,1H3
InChIKeyTZXLMQVOCWXYIE-UHFFFAOYSA-N
MW180.70 g/mol
LogP2.14
Rot. Bonds3

About 3-(2-chloroethylsulfanyl)-2-methyloxolane

3-(2-chloroethylsulfanyl)-2-methyloxolane (PubChem CID 107746824) has the molecular formula C7H13ClOS and a molecular weight of 180.70 g/mol. Its IUPAC name is 3-(2-chloroethylsulfanyl)-2-methyloxolane.

Molecular Properties

Compound Name3-(2-chloroethylsulfanyl)-2-methyloxolane
PubChem CID107746824
Molecular FormulaC7H13ClOS
Molecular Weight180.70 g/mol
Exact Mass180.04
IUPAC Name3-(2-chloroethylsulfanyl)-2-methyloxolane
SMILESCC1OCCC1SCCCl
InChIInChI=1S/C7H13ClOS/c1-6-7(2-4-9-6)10-5-3-8/h6-7H,2-5H2,1H3
InChIKeyTZXLMQVOCWXYIE-UHFFFAOYSA-N
XLogP2.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.70
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(2-chloroethylsulfanyl)-2-methyloxolane 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-(2-chloroethylsulfanyl)-2-methyloxolane?
The IUPAC name of 3-(2-chloroethylsulfanyl)-2-methyloxolane (CID 107746824) is 3-(2-chloroethylsulfanyl)-2-methyloxolane.
What is the SMILES notation for 3-(2-chloroethylsulfanyl)-2-methyloxolane?
The canonical SMILES for 3-(2-chloroethylsulfanyl)-2-methyloxolane is CC1OCCC1SCCCl.
What is the InChIKey of 3-(2-chloroethylsulfanyl)-2-methyloxolane?
The InChIKey is TZXLMQVOCWXYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClOS/c1-6-7(2-4-9-6)10-5-3-8/h6-7H,2-5H2,1H3.
What are the key properties of 3-(2-chloroethylsulfanyl)-2-methyloxolane?
3-(2-chloroethylsulfanyl)-2-methyloxolane has a molecular weight of 180.70 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethylsulfanyl)-2-methyloxolane is sourced from PubChem (CID 107746824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).