2-(4-non-2-enylsulfanylbutyl)oxane

C18H34OS — CID 70456003

IUPAC2-(4-non-2-enylsulfanylbutyl)oxane
SMILESCCCCCCC=CCSCCCCC1CCCCO1
InChIInChI=1S/C18H34OS/c1-2-3-4-5-6-7-11-16-20-17-12-9-14-18-13-8-10-15-19-18/h7,11,18H,2-6,8-10,12-17H2,1H3
InChIKeyUXVWOJUFJUFCNV-UHFFFAOYSA-N
MW298.54 g/mol
LogP5.99
Rot. Bonds12

About 2-(4-non-2-enylsulfanylbutyl)oxane

2-(4-non-2-enylsulfanylbutyl)oxane (PubChem CID 70456003) has the molecular formula C18H34OS and a molecular weight of 298.54 g/mol. Its IUPAC name is 2-(4-non-2-enylsulfanylbutyl)oxane.

Molecular Properties

Compound Name2-(4-non-2-enylsulfanylbutyl)oxane
PubChem CID70456003
Molecular FormulaC18H34OS
Molecular Weight298.54 g/mol
Exact Mass298.23
IUPAC Name2-(4-non-2-enylsulfanylbutyl)oxane
SMILESCCCCCCC=CCSCCCCC1CCCCO1
InChIInChI=1S/C18H34OS/c1-2-3-4-5-6-7-11-16-20-17-12-9-14-18-13-8-10-15-19-18/h7,11,18H,2-6,8-10,12-17H2,1H3
InChIKeyUXVWOJUFJUFCNV-UHFFFAOYSA-N
XLogP5.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.54
LogP ≤ 55.99
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-non-2-enylsulfanylbutyl)oxane?
The IUPAC name of 2-(4-non-2-enylsulfanylbutyl)oxane (CID 70456003) is 2-(4-non-2-enylsulfanylbutyl)oxane.
What is the SMILES notation for 2-(4-non-2-enylsulfanylbutyl)oxane?
The canonical SMILES for 2-(4-non-2-enylsulfanylbutyl)oxane is CCCCCCC=CCSCCCCC1CCCCO1.
What is the InChIKey of 2-(4-non-2-enylsulfanylbutyl)oxane?
The InChIKey is UXVWOJUFJUFCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34OS/c1-2-3-4-5-6-7-11-16-20-17-12-9-14-18-13-8-10-15-19-18/h7,11,18H,2-6,8-10,12-17H2,1H3.
What are the key properties of 2-(4-non-2-enylsulfanylbutyl)oxane?
2-(4-non-2-enylsulfanylbutyl)oxane has a molecular weight of 298.54 g/mol, XLogP of 5.99, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-non-2-enylsulfanylbutyl)oxane is sourced from PubChem (CID 70456003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).