2-(4-methylhex-5-enylsulfanyl)oxane

C12H22OS — CID 68830513

IUPAC2-(4-methylhex-5-enylsulfanyl)oxane
SMILESC=CC(C)CCCSC1CCCCO1
InChIInChI=1S/C12H22OS/c1-3-11(2)7-6-10-14-12-8-4-5-9-13-12/h3,11-12H,1,4-10H2,2H3
InChIKeyLGZBYALGQFEZED-UHFFFAOYSA-N
MW214.37 g/mol
LogP3.85
Rot. Bonds6

About 2-(4-methylhex-5-enylsulfanyl)oxane

2-(4-methylhex-5-enylsulfanyl)oxane (PubChem CID 68830513) has the molecular formula C12H22OS and a molecular weight of 214.37 g/mol. Its IUPAC name is 2-(4-methylhex-5-enylsulfanyl)oxane.

Molecular Properties

Compound Name2-(4-methylhex-5-enylsulfanyl)oxane
PubChem CID68830513
Molecular FormulaC12H22OS
Molecular Weight214.37 g/mol
Exact Mass214.14
IUPAC Name2-(4-methylhex-5-enylsulfanyl)oxane
SMILESC=CC(C)CCCSC1CCCCO1
InChIInChI=1S/C12H22OS/c1-3-11(2)7-6-10-14-12-8-4-5-9-13-12/h3,11-12H,1,4-10H2,2H3
InChIKeyLGZBYALGQFEZED-UHFFFAOYSA-N
XLogP3.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.37
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(4-methylhex-5-enylsulfanyl)oxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylhex-5-enylsulfanyl)oxane?
The IUPAC name of 2-(4-methylhex-5-enylsulfanyl)oxane (CID 68830513) is 2-(4-methylhex-5-enylsulfanyl)oxane.
What is the SMILES notation for 2-(4-methylhex-5-enylsulfanyl)oxane?
The canonical SMILES for 2-(4-methylhex-5-enylsulfanyl)oxane is C=CC(C)CCCSC1CCCCO1.
What is the InChIKey of 2-(4-methylhex-5-enylsulfanyl)oxane?
The InChIKey is LGZBYALGQFEZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22OS/c1-3-11(2)7-6-10-14-12-8-4-5-9-13-12/h3,11-12H,1,4-10H2,2H3.
What are the key properties of 2-(4-methylhex-5-enylsulfanyl)oxane?
2-(4-methylhex-5-enylsulfanyl)oxane has a molecular weight of 214.37 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylhex-5-enylsulfanyl)oxane is sourced from PubChem (CID 68830513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).