2-(2-chloroethyl)-1,3-dithiane

C6H11ClS2 — CID 10899310

IUPAC2-(2-chloroethyl)-1,3-dithiane
SMILESClCCC1SCCCS1
InChIInChI=1S/C6H11ClS2/c7-3-2-6-8-4-1-5-9-6/h6H,1-5H2
InChIKeyMDHCAEUMXPUIBH-UHFFFAOYSA-N
MW182.74 g/mol
LogP2.81
Rot. Bonds2

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

2-(2-chloroethyl)-1,3-dithiane (PubChem CID 10899310) has the molecular formula C6H11ClS2 and a molecular weight of 182.74 g/mol. Its IUPAC name is 2-(2-chloroethyl)-1,3-dithiane.

Molecular Properties

Compound Name2-(2-chloroethyl)-1,3-dithiane
PubChem CID10899310
Molecular FormulaC6H11ClS2
Molecular Weight182.74 g/mol
Exact Mass182.00
IUPAC Name2-(2-chloroethyl)-1,3-dithiane
SMILESClCCC1SCCCS1
InChIInChI=1S/C6H11ClS2/c7-3-2-6-8-4-1-5-9-6/h6H,1-5H2
InChIKeyMDHCAEUMXPUIBH-UHFFFAOYSA-N
XLogP2.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.74
LogP ≤ 52.81
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-(2-chloroethyl)-1,3-dithiane?
The IUPAC name of 2-(2-chloroethyl)-1,3-dithiane (CID 10899310) is 2-(2-chloroethyl)-1,3-dithiane.
What is the SMILES notation for 2-(2-chloroethyl)-1,3-dithiane?
The canonical SMILES for 2-(2-chloroethyl)-1,3-dithiane is ClCCC1SCCCS1.
What is the InChIKey of 2-(2-chloroethyl)-1,3-dithiane?
The InChIKey is MDHCAEUMXPUIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11ClS2/c7-3-2-6-8-4-1-5-9-6/h6H,1-5H2.
What are the key properties of 2-(2-chloroethyl)-1,3-dithiane?
2-(2-chloroethyl)-1,3-dithiane has a molecular weight of 182.74 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-1,3-dithiane is sourced from PubChem (CID 10899310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).