1-prop-2-enylsulfanyloctadecane

C21H42S — CID 15110595

IUPAC1-prop-2-enylsulfanyloctadecane
SMILESC=CCSCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C21H42S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-22-20-4-2/h4H,2-3,5-21H2,1H3
InChIKeyNGCXYXLTXZMIJH-UHFFFAOYSA-N
MW326.63 g/mol
LogP8.17
Rot. Bonds19

About 1-prop-2-enylsulfanyloctadecane

1-prop-2-enylsulfanyloctadecane (PubChem CID 15110595) has the molecular formula C21H42S and a molecular weight of 326.63 g/mol. Its IUPAC name is 1-prop-2-enylsulfanyloctadecane.

Molecular Properties

Compound Name1-prop-2-enylsulfanyloctadecane
PubChem CID15110595
Molecular FormulaC21H42S
Molecular Weight326.63 g/mol
Exact Mass326.30
IUPAC Name1-prop-2-enylsulfanyloctadecane
SMILESC=CCSCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C21H42S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-22-20-4-2/h4H,2-3,5-21H2,1H3
InChIKeyNGCXYXLTXZMIJH-UHFFFAOYSA-N
XLogP8.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.63
LogP ≤ 58.17
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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Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enylsulfanyloctadecane?
The IUPAC name of 1-prop-2-enylsulfanyloctadecane (CID 15110595) is 1-prop-2-enylsulfanyloctadecane.
What is the SMILES notation for 1-prop-2-enylsulfanyloctadecane?
The canonical SMILES for 1-prop-2-enylsulfanyloctadecane is C=CCSCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 1-prop-2-enylsulfanyloctadecane?
The InChIKey is NGCXYXLTXZMIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-22-20-4-2/h4H,2-3,5-21H2,1H3.
What are the key properties of 1-prop-2-enylsulfanyloctadecane?
1-prop-2-enylsulfanyloctadecane has a molecular weight of 326.63 g/mol, XLogP of 8.17, 19 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enylsulfanyloctadecane is sourced from PubChem (CID 15110595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).