1-ethylsulfanyloctadec-9-ene

C20H40S — CID 57046814

IUPAC1-ethylsulfanyloctadec-9-ene
SMILESCCCCCCCCC=CCCCCCCCCSCC
InChIInChI=1S/C20H40S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-4-2/h11-12H,3-10,13-20H2,1-2H3
InChIKeyUHQNFZHLCCWKFA-UHFFFAOYSA-N
MW312.61 g/mol
LogP7.78
Rot. Bonds17

About 1-ethylsulfanyloctadec-9-ene

1-ethylsulfanyloctadec-9-ene (PubChem CID 57046814) has the molecular formula C20H40S and a molecular weight of 312.61 g/mol. Its IUPAC name is 1-ethylsulfanyloctadec-9-ene.

Molecular Properties

Compound Name1-ethylsulfanyloctadec-9-ene
PubChem CID57046814
Molecular FormulaC20H40S
Molecular Weight312.61 g/mol
Exact Mass312.29
IUPAC Name1-ethylsulfanyloctadec-9-ene
SMILESCCCCCCCCC=CCCCCCCCCSCC
InChIInChI=1S/C20H40S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-4-2/h11-12H,3-10,13-20H2,1-2H3
InChIKeyUHQNFZHLCCWKFA-UHFFFAOYSA-N
XLogP7.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.61
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-ethylsulfanyltetradecane
CID 20788610
1-ethylsulfanyldodecane
CID 534448
tetratriacont-8-ene
CID 123670593
(E)-icos-10-ene
CID 10468895
heptatriacont-13-ene
CID 71378710
(E)-docos-6-ene
CID 22172020
(E)-hexadec-6-ene
CID 5352260
(Z)-docos-9-ene
CID 11690102
(E)-hexacos-10-ene
CID 22172169
(E)-nonacos-10-ene
CID 14367300
triacont-12-ene
CID 54535715
(Z)-octadec-6-ene
CID 5352239

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfanyloctadec-9-ene?
The IUPAC name of 1-ethylsulfanyloctadec-9-ene (CID 57046814) is 1-ethylsulfanyloctadec-9-ene.
What is the SMILES notation for 1-ethylsulfanyloctadec-9-ene?
The canonical SMILES for 1-ethylsulfanyloctadec-9-ene is CCCCCCCCC=CCCCCCCCCSCC.
What is the InChIKey of 1-ethylsulfanyloctadec-9-ene?
The InChIKey is UHQNFZHLCCWKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-4-2/h11-12H,3-10,13-20H2,1-2H3.
What are the key properties of 1-ethylsulfanyloctadec-9-ene?
1-ethylsulfanyloctadec-9-ene has a molecular weight of 312.61 g/mol, XLogP of 7.78, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanyloctadec-9-ene is sourced from PubChem (CID 57046814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).