2-(1-chloro-2-methoxyethyl)sulfanylpentane

C8H17ClOS — CID 53476484

IUPAC2-(1-chloro-2-methoxyethyl)sulfanylpentane
SMILESCCCC(C)SC(Cl)COC
InChIInChI=1S/C8H17ClOS/c1-4-5-7(2)11-8(9)6-10-3/h7-8H,4-6H2,1-3H3
InChIKeyCWSZLXBVAQPHPX-UHFFFAOYSA-N
MW196.74 g/mol
LogP3.12
Rot. Bonds6

About 2-(1-chloro-2-methoxyethyl)sulfanylpentane

2-(1-chloro-2-methoxyethyl)sulfanylpentane (PubChem CID 53476484) has the molecular formula C8H17ClOS and a molecular weight of 196.74 g/mol. Its IUPAC name is 2-(1-chloro-2-methoxyethyl)sulfanylpentane.

Molecular Properties

Compound Name2-(1-chloro-2-methoxyethyl)sulfanylpentane
PubChem CID53476484
Molecular FormulaC8H17ClOS
Molecular Weight196.74 g/mol
Exact Mass196.07
IUPAC Name2-(1-chloro-2-methoxyethyl)sulfanylpentane
SMILESCCCC(C)SC(Cl)COC
InChIInChI=1S/C8H17ClOS/c1-4-5-7(2)11-8(9)6-10-3/h7-8H,4-6H2,1-3H3
InChIKeyCWSZLXBVAQPHPX-UHFFFAOYSA-N
XLogP3.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.74
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(1-chloro-2-methoxyethyl)sulfanylpentane 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 2-(1-chloro-2-methoxyethyl)sulfanylpentane?
The IUPAC name of 2-(1-chloro-2-methoxyethyl)sulfanylpentane (CID 53476484) is 2-(1-chloro-2-methoxyethyl)sulfanylpentane.
What is the SMILES notation for 2-(1-chloro-2-methoxyethyl)sulfanylpentane?
The canonical SMILES for 2-(1-chloro-2-methoxyethyl)sulfanylpentane is CCCC(C)SC(Cl)COC.
What is the InChIKey of 2-(1-chloro-2-methoxyethyl)sulfanylpentane?
The InChIKey is CWSZLXBVAQPHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17ClOS/c1-4-5-7(2)11-8(9)6-10-3/h7-8H,4-6H2,1-3H3.
What are the key properties of 2-(1-chloro-2-methoxyethyl)sulfanylpentane?
2-(1-chloro-2-methoxyethyl)sulfanylpentane has a molecular weight of 196.74 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloro-2-methoxyethyl)sulfanylpentane is sourced from PubChem (CID 53476484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).