1-[2-(2-chloroethylsulfanyl)ethyl]-1,4-dithian-1-ium

C8H16ClS3+ — CID 134994585

IUPAC1-[2-(2-chloroethylsulfanyl)ethyl]-1,4-dithian-1-ium
SMILESClCCSCC[S+]1CCSCC1
InChIInChI=1S/C8H16ClS3/c9-1-2-10-3-6-12-7-4-11-5-8-12/h1-8H2/q+1
InChIKeyXTZBFCZGQMWSCK-UHFFFAOYSA-N
MW243.87 g/mol
LogP2.32
Rot. Bonds5

About 1-[2-(2-chloroethylsulfanyl)ethyl]-1,4-dithian-1-ium

1-[2-(2-chloroethylsulfanyl)ethyl]-1,4-dithian-1-ium (PubChem CID 134994585) has the molecular formula C8H16ClS3+ and a molecular weight of 243.87 g/mol. Its IUPAC name is 1-[2-(2-chloroethylsulfanyl)ethyl]-1,4-dithian-1-ium.

Molecular Properties

Compound Name1-[2-(2-chloroethylsulfanyl)ethyl]-1,4-dithian-1-ium
PubChem CID134994585
Molecular FormulaC8H16ClS3+
Molecular Weight243.87 g/mol
Exact Mass243.01
IUPAC Name1-[2-(2-chloroethylsulfanyl)ethyl]-1,4-dithian-1-ium
SMILESClCCSCC[S+]1CCSCC1
InChIInChI=1S/C8H16ClS3/c9-1-2-10-3-6-12-7-4-11-5-8-12/h1-8H2/q+1
InChIKeyXTZBFCZGQMWSCK-UHFFFAOYSA-N
XLogP2.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.87
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[2-(2-chloroethylsulfanyl)ethyl]-1,4-dithian-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloroethylsulfanyl)ethyl]-1,4-dithian-1-ium?
The IUPAC name of 1-[2-(2-chloroethylsulfanyl)ethyl]-1,4-dithian-1-ium (CID 134994585) is 1-[2-(2-chloroethylsulfanyl)ethyl]-1,4-dithian-1-ium.
What is the SMILES notation for 1-[2-(2-chloroethylsulfanyl)ethyl]-1,4-dithian-1-ium?
The canonical SMILES for 1-[2-(2-chloroethylsulfanyl)ethyl]-1,4-dithian-1-ium is ClCCSCC[S+]1CCSCC1.
What is the InChIKey of 1-[2-(2-chloroethylsulfanyl)ethyl]-1,4-dithian-1-ium?
The InChIKey is XTZBFCZGQMWSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16ClS3/c9-1-2-10-3-6-12-7-4-11-5-8-12/h1-8H2/q+1.
What are the key properties of 1-[2-(2-chloroethylsulfanyl)ethyl]-1,4-dithian-1-ium?
1-[2-(2-chloroethylsulfanyl)ethyl]-1,4-dithian-1-ium has a molecular weight of 243.87 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloroethylsulfanyl)ethyl]-1,4-dithian-1-ium is sourced from PubChem (CID 134994585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).