4-(6-chlorohexylsulfanyl)oxane

C11H21ClOS — CID 62996052

IUPAC4-(6-chlorohexylsulfanyl)oxane
SMILESClCCCCCCSC1CCOCC1
InChIInChI=1S/C11H21ClOS/c12-7-3-1-2-4-10-14-11-5-8-13-9-6-11/h11H,1-10H2
InChIKeyGHSJROWWWZAPEZ-UHFFFAOYSA-N
MW236.81 g/mol
LogP3.70
Rot. Bonds7

About 4-(6-chlorohexylsulfanyl)oxane

4-(6-chlorohexylsulfanyl)oxane (PubChem CID 62996052) has the molecular formula C11H21ClOS and a molecular weight of 236.81 g/mol. Its IUPAC name is 4-(6-chlorohexylsulfanyl)oxane.

Molecular Properties

Compound Name4-(6-chlorohexylsulfanyl)oxane
PubChem CID62996052
Molecular FormulaC11H21ClOS
Molecular Weight236.81 g/mol
Exact Mass236.10
IUPAC Name4-(6-chlorohexylsulfanyl)oxane
SMILESClCCCCCCSC1CCOCC1
InChIInChI=1S/C11H21ClOS/c12-7-3-1-2-4-10-14-11-5-8-13-9-6-11/h11H,1-10H2
InChIKeyGHSJROWWWZAPEZ-UHFFFAOYSA-N
XLogP3.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.81
LogP ≤ 53.70
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-(6-chlorohexylsulfanyl)oxane?
The IUPAC name of 4-(6-chlorohexylsulfanyl)oxane (CID 62996052) is 4-(6-chlorohexylsulfanyl)oxane.
What is the SMILES notation for 4-(6-chlorohexylsulfanyl)oxane?
The canonical SMILES for 4-(6-chlorohexylsulfanyl)oxane is ClCCCCCCSC1CCOCC1.
What is the InChIKey of 4-(6-chlorohexylsulfanyl)oxane?
The InChIKey is GHSJROWWWZAPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21ClOS/c12-7-3-1-2-4-10-14-11-5-8-13-9-6-11/h11H,1-10H2.
What are the key properties of 4-(6-chlorohexylsulfanyl)oxane?
4-(6-chlorohexylsulfanyl)oxane has a molecular weight of 236.81 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chlorohexylsulfanyl)oxane is sourced from PubChem (CID 62996052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).