5-chloro-1,3-dithiane

C4H7ClS2 — CID 14655715

IUPAC5-chloro-1,3-dithiane
SMILESClC1CSCSC1
InChIInChI=1S/C4H7ClS2/c5-4-1-6-3-7-2-4/h4H,1-3H2
InChIKeyLJLSOMHTBVASRU-UHFFFAOYSA-N
MW154.69 g/mol
LogP2.03
Rot. Bonds

About 5-chloro-1,3-dithiane

5-chloro-1,3-dithiane (PubChem CID 14655715) has the molecular formula C4H7ClS2 and a molecular weight of 154.69 g/mol. Its IUPAC name is 5-chloro-1,3-dithiane.

Molecular Properties

Compound Name5-chloro-1,3-dithiane
PubChem CID14655715
Molecular FormulaC4H7ClS2
Molecular Weight154.69 g/mol
Exact Mass153.97
IUPAC Name5-chloro-1,3-dithiane
SMILESClC1CSCSC1
InChIInChI=1S/C4H7ClS2/c5-4-1-6-3-7-2-4/h4H,1-3H2
InChIKeyLJLSOMHTBVASRU-UHFFFAOYSA-N
XLogP2.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.69
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-chloro-1,3-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 5-chloro-1,3-dithiane?
The IUPAC name of 5-chloro-1,3-dithiane (CID 14655715) is 5-chloro-1,3-dithiane.
What is the SMILES notation for 5-chloro-1,3-dithiane?
The canonical SMILES for 5-chloro-1,3-dithiane is ClC1CSCSC1.
What is the InChIKey of 5-chloro-1,3-dithiane?
The InChIKey is LJLSOMHTBVASRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7ClS2/c5-4-1-6-3-7-2-4/h4H,1-3H2.
What are the key properties of 5-chloro-1,3-dithiane?
5-chloro-1,3-dithiane has a molecular weight of 154.69 g/mol, XLogP of 2.03, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1,3-dithiane is sourced from PubChem (CID 14655715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).