3-butoxy-1-ethylsulfanyl-5,5-dimethylhex-3-ene

C14H28OS — CID 88826520

IUPAC3-butoxy-1-ethylsulfanyl-5,5-dimethylhex-3-ene
SMILESCCCCOC(=CC(C)(C)C)CCSCC
InChIInChI=1S/C14H28OS/c1-6-8-10-15-13(9-11-16-7-2)12-14(3,4)5/h12H,6-11H2,1-5H3
InChIKeyLRNQWAINXIXWNF-UHFFFAOYSA-N
MW244.44 g/mol
LogP4.88
Rot. Bonds8

About 3-butoxy-1-ethylsulfanyl-5,5-dimethylhex-3-ene

3-butoxy-1-ethylsulfanyl-5,5-dimethylhex-3-ene (PubChem CID 88826520) has the molecular formula C14H28OS and a molecular weight of 244.44 g/mol. Its IUPAC name is 3-butoxy-1-ethylsulfanyl-5,5-dimethylhex-3-ene.

Molecular Properties

Compound Name3-butoxy-1-ethylsulfanyl-5,5-dimethylhex-3-ene
PubChem CID88826520
Molecular FormulaC14H28OS
Molecular Weight244.44 g/mol
Exact Mass244.19
IUPAC Name3-butoxy-1-ethylsulfanyl-5,5-dimethylhex-3-ene
SMILESCCCCOC(=CC(C)(C)C)CCSCC
InChIInChI=1S/C14H28OS/c1-6-8-10-15-13(9-11-16-7-2)12-14(3,4)5/h12H,6-11H2,1-5H3
InChIKeyLRNQWAINXIXWNF-UHFFFAOYSA-N
XLogP4.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.44
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-butoxy-1-ethylsulfanyl-5,5-dimethylhex-3-ene?
The IUPAC name of 3-butoxy-1-ethylsulfanyl-5,5-dimethylhex-3-ene (CID 88826520) is 3-butoxy-1-ethylsulfanyl-5,5-dimethylhex-3-ene.
What is the SMILES notation for 3-butoxy-1-ethylsulfanyl-5,5-dimethylhex-3-ene?
The canonical SMILES for 3-butoxy-1-ethylsulfanyl-5,5-dimethylhex-3-ene is CCCCOC(=CC(C)(C)C)CCSCC.
What is the InChIKey of 3-butoxy-1-ethylsulfanyl-5,5-dimethylhex-3-ene?
The InChIKey is LRNQWAINXIXWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28OS/c1-6-8-10-15-13(9-11-16-7-2)12-14(3,4)5/h12H,6-11H2,1-5H3.
What are the key properties of 3-butoxy-1-ethylsulfanyl-5,5-dimethylhex-3-ene?
3-butoxy-1-ethylsulfanyl-5,5-dimethylhex-3-ene has a molecular weight of 244.44 g/mol, XLogP of 4.88, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-1-ethylsulfanyl-5,5-dimethylhex-3-ene is sourced from PubChem (CID 88826520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).