2-(chloromethyl)-1,4-dithiane

C5H9ClS2 — CID 14743132

IUPAC2-(chloromethyl)-1,4-dithiane
SMILESClCC1CSCCS1
InChIInChI=1S/C5H9ClS2/c6-3-5-4-7-1-2-8-5/h5H,1-4H2
InChIKeyKLNRFQUFSOZJEB-UHFFFAOYSA-N
MW168.71 g/mol
LogP2.07
Rot. Bonds1

About 2-(chloromethyl)-1,4-dithiane

2-(chloromethyl)-1,4-dithiane (PubChem CID 14743132) has the molecular formula C5H9ClS2 and a molecular weight of 168.71 g/mol. Its IUPAC name is 2-(chloromethyl)-1,4-dithiane.

Molecular Properties

Compound Name2-(chloromethyl)-1,4-dithiane
PubChem CID14743132
Molecular FormulaC5H9ClS2
Molecular Weight168.71 g/mol
Exact Mass167.98
IUPAC Name2-(chloromethyl)-1,4-dithiane
SMILESClCC1CSCCS1
InChIInChI=1S/C5H9ClS2/c6-3-5-4-7-1-2-8-5/h5H,1-4H2
InChIKeyKLNRFQUFSOZJEB-UHFFFAOYSA-N
XLogP2.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.71
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(chloromethyl)-1,4-dithiane 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-(chloromethyl)-1,4-dithiane?
The IUPAC name of 2-(chloromethyl)-1,4-dithiane (CID 14743132) is 2-(chloromethyl)-1,4-dithiane.
What is the SMILES notation for 2-(chloromethyl)-1,4-dithiane?
The canonical SMILES for 2-(chloromethyl)-1,4-dithiane is ClCC1CSCCS1.
What is the InChIKey of 2-(chloromethyl)-1,4-dithiane?
The InChIKey is KLNRFQUFSOZJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClS2/c6-3-5-4-7-1-2-8-5/h5H,1-4H2.
What are the key properties of 2-(chloromethyl)-1,4-dithiane?
2-(chloromethyl)-1,4-dithiane has a molecular weight of 168.71 g/mol, XLogP of 2.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1,4-dithiane is sourced from PubChem (CID 14743132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).