2-(2-chloroethylsulfanyl)-4-methylpentane

C8H17ClS — CID 130519710

IUPAC2-(2-chloroethylsulfanyl)-4-methylpentane
SMILESCC(C)CC(C)SCCCl
InChIInChI=1S/C8H17ClS/c1-7(2)6-8(3)10-5-4-9/h7-8H,4-6H2,1-3H3
InChIKeyMQIABDYTCBBKQQ-UHFFFAOYSA-N
MW180.74 g/mol
LogP3.39
Rot. Bonds5

About 2-(2-chloroethylsulfanyl)-4-methylpentane

2-(2-chloroethylsulfanyl)-4-methylpentane (PubChem CID 130519710) has the molecular formula C8H17ClS and a molecular weight of 180.74 g/mol. Its IUPAC name is 2-(2-chloroethylsulfanyl)-4-methylpentane.

Molecular Properties

Compound Name2-(2-chloroethylsulfanyl)-4-methylpentane
PubChem CID130519710
Molecular FormulaC8H17ClS
Molecular Weight180.74 g/mol
Exact Mass180.07
IUPAC Name2-(2-chloroethylsulfanyl)-4-methylpentane
SMILESCC(C)CC(C)SCCCl
InChIInChI=1S/C8H17ClS/c1-7(2)6-8(3)10-5-4-9/h7-8H,4-6H2,1-3H3
InChIKeyMQIABDYTCBBKQQ-UHFFFAOYSA-N
XLogP3.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.74
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(2-chloroethylsulfanyl)-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 2-(2-chloroethylsulfanyl)-4-methylpentane?
The IUPAC name of 2-(2-chloroethylsulfanyl)-4-methylpentane (CID 130519710) is 2-(2-chloroethylsulfanyl)-4-methylpentane.
What is the SMILES notation for 2-(2-chloroethylsulfanyl)-4-methylpentane?
The canonical SMILES for 2-(2-chloroethylsulfanyl)-4-methylpentane is CC(C)CC(C)SCCCl.
What is the InChIKey of 2-(2-chloroethylsulfanyl)-4-methylpentane?
The InChIKey is MQIABDYTCBBKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17ClS/c1-7(2)6-8(3)10-5-4-9/h7-8H,4-6H2,1-3H3.
What are the key properties of 2-(2-chloroethylsulfanyl)-4-methylpentane?
2-(2-chloroethylsulfanyl)-4-methylpentane has a molecular weight of 180.74 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethylsulfanyl)-4-methylpentane is sourced from PubChem (CID 130519710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).