1-(2-chloroethyl)-1,4-dithian-1-ium

C6H12ClS2+ — CID 20846566

IUPAC1-(2-chloroethyl)-1,4-dithian-1-ium
SMILESClCC[S+]1CCSCC1
InChIInChI=1S/C6H12ClS2/c7-1-4-9-5-2-8-3-6-9/h1-6H2/q+1
InChIKeyRTHYXYUJZYAOTC-UHFFFAOYSA-N
MW183.75 g/mol
LogP1.59
Rot. Bonds2

About 1-(2-chloroethyl)-1,4-dithian-1-ium

1-(2-chloroethyl)-1,4-dithian-1-ium (PubChem CID 20846566) has the molecular formula C6H12ClS2+ and a molecular weight of 183.75 g/mol. Its IUPAC name is 1-(2-chloroethyl)-1,4-dithian-1-ium.

Molecular Properties

Compound Name1-(2-chloroethyl)-1,4-dithian-1-ium
PubChem CID20846566
Molecular FormulaC6H12ClS2+
Molecular Weight183.75 g/mol
Exact Mass183.01
IUPAC Name1-(2-chloroethyl)-1,4-dithian-1-ium
SMILESClCC[S+]1CCSCC1
InChIInChI=1S/C6H12ClS2/c7-1-4-9-5-2-8-3-6-9/h1-6H2/q+1
InChIKeyRTHYXYUJZYAOTC-UHFFFAOYSA-N
XLogP1.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.75
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-1,4-dithian-1-ium?
The IUPAC name of 1-(2-chloroethyl)-1,4-dithian-1-ium (CID 20846566) is 1-(2-chloroethyl)-1,4-dithian-1-ium.
What is the SMILES notation for 1-(2-chloroethyl)-1,4-dithian-1-ium?
The canonical SMILES for 1-(2-chloroethyl)-1,4-dithian-1-ium is ClCC[S+]1CCSCC1.
What is the InChIKey of 1-(2-chloroethyl)-1,4-dithian-1-ium?
The InChIKey is RTHYXYUJZYAOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12ClS2/c7-1-4-9-5-2-8-3-6-9/h1-6H2/q+1.
What are the key properties of 1-(2-chloroethyl)-1,4-dithian-1-ium?
1-(2-chloroethyl)-1,4-dithian-1-ium has a molecular weight of 183.75 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-1,4-dithian-1-ium is sourced from PubChem (CID 20846566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).