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

C6H12Cl2S2 — CID 20846565

IUPAC1-(2-chloroethyl)-1,4-dithian-1-ium chloride
SMILESClCC[S+]1CCSCC1.[Cl-]
InChIInChI=1S/C6H12ClS2.ClH/c7-1-4-9-5-2-8-3-6-9;/h1-6H2;1H/q+1;/p-1
InChIKeyBYUVEKSHRIJYOS-UHFFFAOYSA-M
MW219.20 g/mol
LogP-1.41
Rot. Bonds2

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

1-(2-chloroethyl)-1,4-dithian-1-ium chloride (PubChem CID 20846565) has the molecular formula C6H12Cl2S2 and a molecular weight of 219.20 g/mol. Its IUPAC name is 1-(2-chloroethyl)-1,4-dithian-1-ium chloride.

Molecular Properties

Compound Name1-(2-chloroethyl)-1,4-dithian-1-ium chloride
PubChem CID20846565
Molecular FormulaC6H12Cl2S2
Molecular Weight219.20 g/mol
Exact Mass217.98
IUPAC Name1-(2-chloroethyl)-1,4-dithian-1-ium chloride
SMILESClCC[S+]1CCSCC1.[Cl-]
InChIInChI=1S/C6H12ClS2.ClH/c7-1-4-9-5-2-8-3-6-9;/h1-6H2;1H/q+1;/p-1
InChIKeyBYUVEKSHRIJYOS-UHFFFAOYSA-M
XLogP-1.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 5-1.41
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 chloride?
The IUPAC name of 1-(2-chloroethyl)-1,4-dithian-1-ium chloride (CID 20846565) is 1-(2-chloroethyl)-1,4-dithian-1-ium chloride.
What is the SMILES notation for 1-(2-chloroethyl)-1,4-dithian-1-ium chloride?
The canonical SMILES for 1-(2-chloroethyl)-1,4-dithian-1-ium chloride is ClCC[S+]1CCSCC1.[Cl-].
What is the InChIKey of 1-(2-chloroethyl)-1,4-dithian-1-ium chloride?
The InChIKey is BYUVEKSHRIJYOS-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H12ClS2.ClH/c7-1-4-9-5-2-8-3-6-9;/h1-6H2;1H/q+1;/p-1.
What are the key properties of 1-(2-chloroethyl)-1,4-dithian-1-ium chloride?
1-(2-chloroethyl)-1,4-dithian-1-ium chloride has a molecular weight of 219.20 g/mol, XLogP of -1.41, 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 chloride is sourced from PubChem (CID 20846565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).