4-(2-chloroethylsulfanyl)oxane

C7H13ClOS — CID 62995865

IUPAC4-(2-chloroethylsulfanyl)oxane
SMILESClCCSC1CCOCC1
InChIInChI=1S/C7H13ClOS/c8-3-6-10-7-1-4-9-5-2-7/h7H,1-6H2
InChIKeyFEPIIMKMIAFFDH-UHFFFAOYSA-N
MW180.70 g/mol
LogP2.14
Rot. Bonds3

About 4-(2-chloroethylsulfanyl)oxane

4-(2-chloroethylsulfanyl)oxane (PubChem CID 62995865) has the molecular formula C7H13ClOS and a molecular weight of 180.70 g/mol. Its IUPAC name is 4-(2-chloroethylsulfanyl)oxane.

Molecular Properties

Compound Name4-(2-chloroethylsulfanyl)oxane
PubChem CID62995865
Molecular FormulaC7H13ClOS
Molecular Weight180.70 g/mol
Exact Mass180.04
IUPAC Name4-(2-chloroethylsulfanyl)oxane
SMILESClCCSC1CCOCC1
InChIInChI=1S/C7H13ClOS/c8-3-6-10-7-1-4-9-5-2-7/h7H,1-6H2
InChIKeyFEPIIMKMIAFFDH-UHFFFAOYSA-N
XLogP2.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.70
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethylsulfanyl)oxane?
The IUPAC name of 4-(2-chloroethylsulfanyl)oxane (CID 62995865) is 4-(2-chloroethylsulfanyl)oxane.
What is the SMILES notation for 4-(2-chloroethylsulfanyl)oxane?
The canonical SMILES for 4-(2-chloroethylsulfanyl)oxane is ClCCSC1CCOCC1.
What is the InChIKey of 4-(2-chloroethylsulfanyl)oxane?
The InChIKey is FEPIIMKMIAFFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClOS/c8-3-6-10-7-1-4-9-5-2-7/h7H,1-6H2.
What are the key properties of 4-(2-chloroethylsulfanyl)oxane?
4-(2-chloroethylsulfanyl)oxane has a molecular weight of 180.70 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethylsulfanyl)oxane is sourced from PubChem (CID 62995865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).