2-chloro-1-methylsulfanylpropane

C4H9ClS — CID 20746380

IUPAC2-chloro-1-methylsulfanylpropane
SMILESCSCC(C)Cl
InChIInChI=1S/C4H9ClS/c1-4(5)3-6-2/h4H,3H2,1-2H3
InChIKeyOZMISUZYCLCBDU-UHFFFAOYSA-N
MW124.64 g/mol
LogP1.98
Rot. Bonds2

About 2-chloro-1-methylsulfanylpropane

2-chloro-1-methylsulfanylpropane (PubChem CID 20746380) has the molecular formula C4H9ClS and a molecular weight of 124.64 g/mol. Its IUPAC name is 2-chloro-1-methylsulfanylpropane.

Molecular Properties

Compound Name2-chloro-1-methylsulfanylpropane
PubChem CID20746380
Molecular FormulaC4H9ClS
Molecular Weight124.64 g/mol
Exact Mass124.01
IUPAC Name2-chloro-1-methylsulfanylpropane
SMILESCSCC(C)Cl
InChIInChI=1S/C4H9ClS/c1-4(5)3-6-2/h4H,3H2,1-2H3
InChIKeyOZMISUZYCLCBDU-UHFFFAOYSA-N
XLogP1.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.64
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-chloro-1-methylsulfanylpropane 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-chloro-1-methylsulfanylpropane?
The IUPAC name of 2-chloro-1-methylsulfanylpropane (CID 20746380) is 2-chloro-1-methylsulfanylpropane.
What is the SMILES notation for 2-chloro-1-methylsulfanylpropane?
The canonical SMILES for 2-chloro-1-methylsulfanylpropane is CSCC(C)Cl.
What is the InChIKey of 2-chloro-1-methylsulfanylpropane?
The InChIKey is OZMISUZYCLCBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9ClS/c1-4(5)3-6-2/h4H,3H2,1-2H3.
What are the key properties of 2-chloro-1-methylsulfanylpropane?
2-chloro-1-methylsulfanylpropane has a molecular weight of 124.64 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-methylsulfanylpropane is sourced from PubChem (CID 20746380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).