2-(2-chloroethylsulfanyl)-1-[2-(2-chloroethylsulfanyl)ethoxy]propane

C9H18Cl2OS2 — CID 91750996

IUPAC2-(2-chloroethylsulfanyl)-1-[2-(2-chloroethylsulfanyl)ethoxy]propane
SMILESCC(COCCSCCCl)SCCCl
InChIInChI=1S/C9H18Cl2OS2/c1-9(14-6-3-11)8-12-4-7-13-5-2-10/h9H,2-8H2,1H3
InChIKeySSFZHVATVUJHDL-UHFFFAOYSA-N
MW277.28 g/mol
LogP3.34
Rot. Bonds10

About 2-(2-chloroethylsulfanyl)-1-[2-(2-chloroethylsulfanyl)ethoxy]propane

2-(2-chloroethylsulfanyl)-1-[2-(2-chloroethylsulfanyl)ethoxy]propane (PubChem CID 91750996) has the molecular formula C9H18Cl2OS2 and a molecular weight of 277.28 g/mol. Its IUPAC name is 2-(2-chloroethylsulfanyl)-1-[2-(2-chloroethylsulfanyl)ethoxy]propane.

Molecular Properties

Compound Name2-(2-chloroethylsulfanyl)-1-[2-(2-chloroethylsulfanyl)ethoxy]propane
PubChem CID91750996
Molecular FormulaC9H18Cl2OS2
Molecular Weight277.28 g/mol
Exact Mass276.02
IUPAC Name2-(2-chloroethylsulfanyl)-1-[2-(2-chloroethylsulfanyl)ethoxy]propane
SMILESCC(COCCSCCCl)SCCCl
InChIInChI=1S/C9H18Cl2OS2/c1-9(14-6-3-11)8-12-4-7-13-5-2-10/h9H,2-8H2,1H3
InChIKeySSFZHVATVUJHDL-UHFFFAOYSA-N
XLogP3.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethylsulfanyl)-1-[2-(2-chloroethylsulfanyl)ethoxy]propane?
The IUPAC name of 2-(2-chloroethylsulfanyl)-1-[2-(2-chloroethylsulfanyl)ethoxy]propane (CID 91750996) is 2-(2-chloroethylsulfanyl)-1-[2-(2-chloroethylsulfanyl)ethoxy]propane.
What is the SMILES notation for 2-(2-chloroethylsulfanyl)-1-[2-(2-chloroethylsulfanyl)ethoxy]propane?
The canonical SMILES for 2-(2-chloroethylsulfanyl)-1-[2-(2-chloroethylsulfanyl)ethoxy]propane is CC(COCCSCCCl)SCCCl.
What is the InChIKey of 2-(2-chloroethylsulfanyl)-1-[2-(2-chloroethylsulfanyl)ethoxy]propane?
The InChIKey is SSFZHVATVUJHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18Cl2OS2/c1-9(14-6-3-11)8-12-4-7-13-5-2-10/h9H,2-8H2,1H3.
What are the key properties of 2-(2-chloroethylsulfanyl)-1-[2-(2-chloroethylsulfanyl)ethoxy]propane?
2-(2-chloroethylsulfanyl)-1-[2-(2-chloroethylsulfanyl)ethoxy]propane has a molecular weight of 277.28 g/mol, XLogP of 3.34, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethylsulfanyl)-1-[2-(2-chloroethylsulfanyl)ethoxy]propane is sourced from PubChem (CID 91750996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).