2-(1-chloro-2-methoxybutyl)sulfanylpentane

C10H21ClOS — CID 53476482

IUPAC2-(1-chloro-2-methoxybutyl)sulfanylpentane
SMILESCCCC(C)SC(Cl)C(CC)OC
InChIInChI=1S/C10H21ClOS/c1-5-7-8(3)13-10(11)9(6-2)12-4/h8-10H,5-7H2,1-4H3
InChIKeyOHZQOJYWQYLKGY-UHFFFAOYSA-N
MW224.80 g/mol
LogP3.90
Rot. Bonds7

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

2-(1-chloro-2-methoxybutyl)sulfanylpentane (PubChem CID 53476482) has the molecular formula C10H21ClOS and a molecular weight of 224.80 g/mol. Its IUPAC name is 2-(1-chloro-2-methoxybutyl)sulfanylpentane.

Molecular Properties

Compound Name2-(1-chloro-2-methoxybutyl)sulfanylpentane
PubChem CID53476482
Molecular FormulaC10H21ClOS
Molecular Weight224.80 g/mol
Exact Mass224.10
IUPAC Name2-(1-chloro-2-methoxybutyl)sulfanylpentane
SMILESCCCC(C)SC(Cl)C(CC)OC
InChIInChI=1S/C10H21ClOS/c1-5-7-8(3)13-10(11)9(6-2)12-4/h8-10H,5-7H2,1-4H3
InChIKeyOHZQOJYWQYLKGY-UHFFFAOYSA-N
XLogP3.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.80
LogP ≤ 53.90
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-methoxybutyl)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-methoxybutyl)sulfanylpentane?
The IUPAC name of 2-(1-chloro-2-methoxybutyl)sulfanylpentane (CID 53476482) is 2-(1-chloro-2-methoxybutyl)sulfanylpentane.
What is the SMILES notation for 2-(1-chloro-2-methoxybutyl)sulfanylpentane?
The canonical SMILES for 2-(1-chloro-2-methoxybutyl)sulfanylpentane is CCCC(C)SC(Cl)C(CC)OC.
What is the InChIKey of 2-(1-chloro-2-methoxybutyl)sulfanylpentane?
The InChIKey is OHZQOJYWQYLKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21ClOS/c1-5-7-8(3)13-10(11)9(6-2)12-4/h8-10H,5-7H2,1-4H3.
What are the key properties of 2-(1-chloro-2-methoxybutyl)sulfanylpentane?
2-(1-chloro-2-methoxybutyl)sulfanylpentane has a molecular weight of 224.80 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloro-2-methoxybutyl)sulfanylpentane is sourced from PubChem (CID 53476482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).