2-(4-non-1-en-3-ylsulfanylbutyl)oxane

C18H34OS — CID 23326560

IUPAC2-(4-non-1-en-3-ylsulfanylbutyl)oxane
SMILESC=CC(CCCCCC)SCCCCC1CCCCO1
InChIInChI=1S/C18H34OS/c1-3-5-6-7-14-18(4-2)20-16-11-9-13-17-12-8-10-15-19-17/h4,17-18H,2-3,5-16H2,1H3
InChIKeyNJRKDWQLXBBIGJ-UHFFFAOYSA-N
MW298.54 g/mol
LogP5.98
Rot. Bonds12

About 2-(4-non-1-en-3-ylsulfanylbutyl)oxane

2-(4-non-1-en-3-ylsulfanylbutyl)oxane (PubChem CID 23326560) has the molecular formula C18H34OS and a molecular weight of 298.54 g/mol. Its IUPAC name is 2-(4-non-1-en-3-ylsulfanylbutyl)oxane.

Molecular Properties

Compound Name2-(4-non-1-en-3-ylsulfanylbutyl)oxane
PubChem CID23326560
Molecular FormulaC18H34OS
Molecular Weight298.54 g/mol
Exact Mass298.23
IUPAC Name2-(4-non-1-en-3-ylsulfanylbutyl)oxane
SMILESC=CC(CCCCCC)SCCCCC1CCCCO1
InChIInChI=1S/C18H34OS/c1-3-5-6-7-14-18(4-2)20-16-11-9-13-17-12-8-10-15-19-17/h4,17-18H,2-3,5-16H2,1H3
InChIKeyNJRKDWQLXBBIGJ-UHFFFAOYSA-N
XLogP5.98
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 ≤ 55.98
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-1-en-3-ylsulfanylbutyl)oxane?
The IUPAC name of 2-(4-non-1-en-3-ylsulfanylbutyl)oxane (CID 23326560) is 2-(4-non-1-en-3-ylsulfanylbutyl)oxane.
What is the SMILES notation for 2-(4-non-1-en-3-ylsulfanylbutyl)oxane?
The canonical SMILES for 2-(4-non-1-en-3-ylsulfanylbutyl)oxane is C=CC(CCCCCC)SCCCCC1CCCCO1.
What is the InChIKey of 2-(4-non-1-en-3-ylsulfanylbutyl)oxane?
The InChIKey is NJRKDWQLXBBIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34OS/c1-3-5-6-7-14-18(4-2)20-16-11-9-13-17-12-8-10-15-19-17/h4,17-18H,2-3,5-16H2,1H3.
What are the key properties of 2-(4-non-1-en-3-ylsulfanylbutyl)oxane?
2-(4-non-1-en-3-ylsulfanylbutyl)oxane has a molecular weight of 298.54 g/mol, XLogP of 5.98, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-non-1-en-3-ylsulfanylbutyl)oxane is sourced from PubChem (CID 23326560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).