1-hex-3-enoxy-1-methylsulfanylhex-3-ene

C13H24OS — CID 54121805

IUPAC1-hex-3-enoxy-1-methylsulfanylhex-3-ene
SMILESCCC=CCCOC(CC=CCC)SC
InChIInChI=1S/C13H24OS/c1-4-6-8-10-12-14-13(15-3)11-9-7-5-2/h6-9,13H,4-5,10-12H2,1-3H3
InChIKeyNOFRPKDQVXOXNO-UHFFFAOYSA-N
MW228.40 g/mol
LogP4.40
Rot. Bonds9

About 1-hex-3-enoxy-1-methylsulfanylhex-3-ene

1-hex-3-enoxy-1-methylsulfanylhex-3-ene (PubChem CID 54121805) has the molecular formula C13H24OS and a molecular weight of 228.40 g/mol. Its IUPAC name is 1-hex-3-enoxy-1-methylsulfanylhex-3-ene.

Molecular Properties

Compound Name1-hex-3-enoxy-1-methylsulfanylhex-3-ene
PubChem CID54121805
Molecular FormulaC13H24OS
Molecular Weight228.40 g/mol
Exact Mass228.15
IUPAC Name1-hex-3-enoxy-1-methylsulfanylhex-3-ene
SMILESCCC=CCCOC(CC=CCC)SC
InChIInChI=1S/C13H24OS/c1-4-6-8-10-12-14-13(15-3)11-9-7-5-2/h6-9,13H,4-5,10-12H2,1-3H3
InChIKeyNOFRPKDQVXOXNO-UHFFFAOYSA-N
XLogP4.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.40
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hex-3-enoxy-1-methylsulfanylhex-3-ene?
The IUPAC name of 1-hex-3-enoxy-1-methylsulfanylhex-3-ene (CID 54121805) is 1-hex-3-enoxy-1-methylsulfanylhex-3-ene.
What is the SMILES notation for 1-hex-3-enoxy-1-methylsulfanylhex-3-ene?
The canonical SMILES for 1-hex-3-enoxy-1-methylsulfanylhex-3-ene is CCC=CCCOC(CC=CCC)SC.
What is the InChIKey of 1-hex-3-enoxy-1-methylsulfanylhex-3-ene?
The InChIKey is NOFRPKDQVXOXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24OS/c1-4-6-8-10-12-14-13(15-3)11-9-7-5-2/h6-9,13H,4-5,10-12H2,1-3H3.
What are the key properties of 1-hex-3-enoxy-1-methylsulfanylhex-3-ene?
1-hex-3-enoxy-1-methylsulfanylhex-3-ene has a molecular weight of 228.40 g/mol, XLogP of 4.40, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hex-3-enoxy-1-methylsulfanylhex-3-ene is sourced from PubChem (CID 54121805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).