2-(2-chloroethylsulfanyl)oxane

C7H13ClOS — CID 19593895

IUPAC2-(2-chloroethylsulfanyl)oxane
SMILESClCCSC1CCCCO1
InChIInChI=1S/C7H13ClOS/c8-4-6-10-7-3-1-2-5-9-7/h7H,1-6H2
InChIKeyUCKUNBOVJUDASI-UHFFFAOYSA-N
MW180.70 g/mol
LogP2.48
Rot. Bonds3

About 2-(2-chloroethylsulfanyl)oxane

2-(2-chloroethylsulfanyl)oxane (PubChem CID 19593895) has the molecular formula C7H13ClOS and a molecular weight of 180.70 g/mol. Its IUPAC name is 2-(2-chloroethylsulfanyl)oxane.

Molecular Properties

Compound Name2-(2-chloroethylsulfanyl)oxane
PubChem CID19593895
Molecular FormulaC7H13ClOS
Molecular Weight180.70 g/mol
Exact Mass180.04
IUPAC Name2-(2-chloroethylsulfanyl)oxane
SMILESClCCSC1CCCCO1
InChIInChI=1S/C7H13ClOS/c8-4-6-10-7-3-1-2-5-9-7/h7H,1-6H2
InChIKeyUCKUNBOVJUDASI-UHFFFAOYSA-N
XLogP2.48
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 ≤ 52.48
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 2-(2-chloroethylsulfanyl)oxane?
The IUPAC name of 2-(2-chloroethylsulfanyl)oxane (CID 19593895) is 2-(2-chloroethylsulfanyl)oxane.
What is the SMILES notation for 2-(2-chloroethylsulfanyl)oxane?
The canonical SMILES for 2-(2-chloroethylsulfanyl)oxane is ClCCSC1CCCCO1.
What is the InChIKey of 2-(2-chloroethylsulfanyl)oxane?
The InChIKey is UCKUNBOVJUDASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClOS/c8-4-6-10-7-3-1-2-5-9-7/h7H,1-6H2.
What are the key properties of 2-(2-chloroethylsulfanyl)oxane?
2-(2-chloroethylsulfanyl)oxane has a molecular weight of 180.70 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethylsulfanyl)oxane is sourced from PubChem (CID 19593895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).