2-(chloromethyl)-1,3-dithiane

C5H9ClS2 — CID 11095043

IUPAC2-(chloromethyl)-1,3-dithiane
SMILESClCC1SCCCS1
InChIInChI=1S/C5H9ClS2/c6-4-5-7-2-1-3-8-5/h5H,1-4H2
InChIKeyJIEGTIHFJXKUCF-UHFFFAOYSA-N
MW168.71 g/mol
LogP2.42
Rot. Bonds1

About 2-(chloromethyl)-1,3-dithiane

2-(chloromethyl)-1,3-dithiane (PubChem CID 11095043) has the molecular formula C5H9ClS2 and a molecular weight of 168.71 g/mol. Its IUPAC name is 2-(chloromethyl)-1,3-dithiane.

Molecular Properties

Compound Name2-(chloromethyl)-1,3-dithiane
PubChem CID11095043
Molecular FormulaC5H9ClS2
Molecular Weight168.71 g/mol
Exact Mass167.98
IUPAC Name2-(chloromethyl)-1,3-dithiane
SMILESClCC1SCCCS1
InChIInChI=1S/C5H9ClS2/c6-4-5-7-2-1-3-8-5/h5H,1-4H2
InChIKeyJIEGTIHFJXKUCF-UHFFFAOYSA-N
XLogP2.42
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 ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-dithiane?
The IUPAC name of 2-(chloromethyl)-1,3-dithiane (CID 11095043) is 2-(chloromethyl)-1,3-dithiane.
What is the SMILES notation for 2-(chloromethyl)-1,3-dithiane?
The canonical SMILES for 2-(chloromethyl)-1,3-dithiane is ClCC1SCCCS1.
What is the InChIKey of 2-(chloromethyl)-1,3-dithiane?
The InChIKey is JIEGTIHFJXKUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClS2/c6-4-5-7-2-1-3-8-5/h5H,1-4H2.
What are the key properties of 2-(chloromethyl)-1,3-dithiane?
2-(chloromethyl)-1,3-dithiane has a molecular weight of 168.71 g/mol, XLogP of 2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1,3-dithiane is sourced from PubChem (CID 11095043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).