2-chloroethyl-ethyl-(2-ethylsulfanylethyl)sulfanium

C8H18ClS2+ — CID 58939922

IUPAC2-chloroethyl-ethyl-(2-ethylsulfanylethyl)sulfanium
SMILESCCSCC[S+](CC)CCCl
InChIInChI=1S/C8H18ClS2/c1-3-10-6-8-11(4-2)7-5-9/h3-8H2,1-2H3/q+1
InChIKeySACIPKNDFBZPPK-UHFFFAOYSA-N
MW213.82 g/mol
LogP2.62
Rot. Bonds7

About 2-chloroethyl-ethyl-(2-ethylsulfanylethyl)sulfanium

2-chloroethyl-ethyl-(2-ethylsulfanylethyl)sulfanium (PubChem CID 58939922) has the molecular formula C8H18ClS2+ and a molecular weight of 213.82 g/mol. Its IUPAC name is 2-chloroethyl-ethyl-(2-ethylsulfanylethyl)sulfanium.

Molecular Properties

Compound Name2-chloroethyl-ethyl-(2-ethylsulfanylethyl)sulfanium
PubChem CID58939922
Molecular FormulaC8H18ClS2+
Molecular Weight213.82 g/mol
Exact Mass213.05
IUPAC Name2-chloroethyl-ethyl-(2-ethylsulfanylethyl)sulfanium
SMILESCCSCC[S+](CC)CCCl
InChIInChI=1S/C8H18ClS2/c1-3-10-6-8-11(4-2)7-5-9/h3-8H2,1-2H3/q+1
InChIKeySACIPKNDFBZPPK-UHFFFAOYSA-N
XLogP2.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.82
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl-ethyl-(2-ethylsulfanylethyl)sulfanium?
The IUPAC name of 2-chloroethyl-ethyl-(2-ethylsulfanylethyl)sulfanium (CID 58939922) is 2-chloroethyl-ethyl-(2-ethylsulfanylethyl)sulfanium.
What is the SMILES notation for 2-chloroethyl-ethyl-(2-ethylsulfanylethyl)sulfanium?
The canonical SMILES for 2-chloroethyl-ethyl-(2-ethylsulfanylethyl)sulfanium is CCSCC[S+](CC)CCCl.
What is the InChIKey of 2-chloroethyl-ethyl-(2-ethylsulfanylethyl)sulfanium?
The InChIKey is SACIPKNDFBZPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18ClS2/c1-3-10-6-8-11(4-2)7-5-9/h3-8H2,1-2H3/q+1.
What are the key properties of 2-chloroethyl-ethyl-(2-ethylsulfanylethyl)sulfanium?
2-chloroethyl-ethyl-(2-ethylsulfanylethyl)sulfanium has a molecular weight of 213.82 g/mol, XLogP of 2.62, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl-ethyl-(2-ethylsulfanylethyl)sulfanium is sourced from PubChem (CID 58939922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).