4-(4-chlorobutylsulfanyl)oxane

C9H17ClOS — CID 62996234

IUPAC4-(4-chlorobutylsulfanyl)oxane
SMILESClCCCCSC1CCOCC1
InChIInChI=1S/C9H17ClOS/c10-5-1-2-8-12-9-3-6-11-7-4-9/h9H,1-8H2
InChIKeyIBQRONDBJSJUQD-UHFFFAOYSA-N
MW208.75 g/mol
LogP2.92
Rot. Bonds5

About 4-(4-chlorobutylsulfanyl)oxane

4-(4-chlorobutylsulfanyl)oxane (PubChem CID 62996234) has the molecular formula C9H17ClOS and a molecular weight of 208.75 g/mol. Its IUPAC name is 4-(4-chlorobutylsulfanyl)oxane.

Molecular Properties

Compound Name4-(4-chlorobutylsulfanyl)oxane
PubChem CID62996234
Molecular FormulaC9H17ClOS
Molecular Weight208.75 g/mol
Exact Mass208.07
IUPAC Name4-(4-chlorobutylsulfanyl)oxane
SMILESClCCCCSC1CCOCC1
InChIInChI=1S/C9H17ClOS/c10-5-1-2-8-12-9-3-6-11-7-4-9/h9H,1-8H2
InChIKeyIBQRONDBJSJUQD-UHFFFAOYSA-N
XLogP2.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.75
LogP ≤ 52.92
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 4-(4-chlorobutylsulfanyl)oxane?
The IUPAC name of 4-(4-chlorobutylsulfanyl)oxane (CID 62996234) is 4-(4-chlorobutylsulfanyl)oxane.
What is the SMILES notation for 4-(4-chlorobutylsulfanyl)oxane?
The canonical SMILES for 4-(4-chlorobutylsulfanyl)oxane is ClCCCCSC1CCOCC1.
What is the InChIKey of 4-(4-chlorobutylsulfanyl)oxane?
The InChIKey is IBQRONDBJSJUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClOS/c10-5-1-2-8-12-9-3-6-11-7-4-9/h9H,1-8H2.
What are the key properties of 4-(4-chlorobutylsulfanyl)oxane?
4-(4-chlorobutylsulfanyl)oxane has a molecular weight of 208.75 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorobutylsulfanyl)oxane is sourced from PubChem (CID 62996234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).