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

C7H15ClOS — CID 537912

IUPAC2-[2-(2-chloroethylsulfanyl)ethoxy]propane
SMILESCC(C)OCCSCCCl
InChIInChI=1S/C7H15ClOS/c1-7(2)9-4-6-10-5-3-8/h7H,3-6H2,1-2H3
InChIKeyQENWJNXUZBTFJB-UHFFFAOYSA-N
MW182.72 g/mol
LogP2.38
Rot. Bonds6

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

2-[2-(2-chloroethylsulfanyl)ethoxy]propane (PubChem CID 537912) has the molecular formula C7H15ClOS and a molecular weight of 182.72 g/mol. Its IUPAC name is 2-[2-(2-chloroethylsulfanyl)ethoxy]propane.

Molecular Properties

Compound Name2-[2-(2-chloroethylsulfanyl)ethoxy]propane
PubChem CID537912
Molecular FormulaC7H15ClOS
Molecular Weight182.72 g/mol
Exact Mass182.05
IUPAC Name2-[2-(2-chloroethylsulfanyl)ethoxy]propane
SMILESCC(C)OCCSCCCl
InChIInChI=1S/C7H15ClOS/c1-7(2)9-4-6-10-5-3-8/h7H,3-6H2,1-2H3
InChIKeyQENWJNXUZBTFJB-UHFFFAOYSA-N
XLogP2.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.72
LogP ≤ 52.38
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloroethylsulfanyl)ethoxy]propane?
The IUPAC name of 2-[2-(2-chloroethylsulfanyl)ethoxy]propane (CID 537912) is 2-[2-(2-chloroethylsulfanyl)ethoxy]propane.
What is the SMILES notation for 2-[2-(2-chloroethylsulfanyl)ethoxy]propane?
The canonical SMILES for 2-[2-(2-chloroethylsulfanyl)ethoxy]propane is CC(C)OCCSCCCl.
What is the InChIKey of 2-[2-(2-chloroethylsulfanyl)ethoxy]propane?
The InChIKey is QENWJNXUZBTFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15ClOS/c1-7(2)9-4-6-10-5-3-8/h7H,3-6H2,1-2H3.
What are the key properties of 2-[2-(2-chloroethylsulfanyl)ethoxy]propane?
2-[2-(2-chloroethylsulfanyl)ethoxy]propane has a molecular weight of 182.72 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chloroethylsulfanyl)ethoxy]propane is sourced from PubChem (CID 537912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).