2-(chloromethyl)-1,3,5-trithiane

C4H7ClS3 — CID 141041295

IUPAC2-(chloromethyl)-1,3,5-trithiane
SMILESClCC1SCSCS1
InChIInChI=1S/C4H7ClS3/c5-1-4-7-2-6-3-8-4/h4H,1-3H2
InChIKeyNOQXQHMXXIAIIZ-UHFFFAOYSA-N
MW186.75 g/mol
LogP2.68
Rot. Bonds1

About 2-(chloromethyl)-1,3,5-trithiane

2-(chloromethyl)-1,3,5-trithiane (PubChem CID 141041295) has the molecular formula C4H7ClS3 and a molecular weight of 186.75 g/mol. Its IUPAC name is 2-(chloromethyl)-1,3,5-trithiane.

Molecular Properties

Compound Name2-(chloromethyl)-1,3,5-trithiane
PubChem CID141041295
Molecular FormulaC4H7ClS3
Molecular Weight186.75 g/mol
Exact Mass185.94
IUPAC Name2-(chloromethyl)-1,3,5-trithiane
SMILESClCC1SCSCS1
InChIInChI=1S/C4H7ClS3/c5-1-4-7-2-6-3-8-4/h4H,1-3H2
InChIKeyNOQXQHMXXIAIIZ-UHFFFAOYSA-N
XLogP2.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.75
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1,3,5-trithiane?
The IUPAC name of 2-(chloromethyl)-1,3,5-trithiane (CID 141041295) is 2-(chloromethyl)-1,3,5-trithiane.
What is the SMILES notation for 2-(chloromethyl)-1,3,5-trithiane?
The canonical SMILES for 2-(chloromethyl)-1,3,5-trithiane is ClCC1SCSCS1.
What is the InChIKey of 2-(chloromethyl)-1,3,5-trithiane?
The InChIKey is NOQXQHMXXIAIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7ClS3/c5-1-4-7-2-6-3-8-4/h4H,1-3H2.
What are the key properties of 2-(chloromethyl)-1,3,5-trithiane?
2-(chloromethyl)-1,3,5-trithiane has a molecular weight of 186.75 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1,3,5-trithiane is sourced from PubChem (CID 141041295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).