3-octadecylsulfanylprop-2-en-1-ol

C21H42OS — CID 71370525

IUPAC3-octadecylsulfanylprop-2-en-1-ol
SMILESCCCCCCCCCCCCCCCCCCSC=CCO
InChIInChI=1S/C21H42OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22/h18,21-22H,2-17,19-20H2,1H3
InChIKeyAGTBNEGSMMNUKB-UHFFFAOYSA-N
MW342.63 g/mol
LogP7.49
Rot. Bonds19

About 3-octadecylsulfanylprop-2-en-1-ol

3-octadecylsulfanylprop-2-en-1-ol (PubChem CID 71370525) has the molecular formula C21H42OS and a molecular weight of 342.63 g/mol. Its IUPAC name is 3-octadecylsulfanylprop-2-en-1-ol.

Molecular Properties

Compound Name3-octadecylsulfanylprop-2-en-1-ol
PubChem CID71370525
Molecular FormulaC21H42OS
Molecular Weight342.63 g/mol
Exact Mass342.30
IUPAC Name3-octadecylsulfanylprop-2-en-1-ol
SMILESCCCCCCCCCCCCCCCCCCSC=CCO
InChIInChI=1S/C21H42OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22/h18,21-22H,2-17,19-20H2,1H3
InChIKeyAGTBNEGSMMNUKB-UHFFFAOYSA-N
XLogP7.49
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.63
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-octadecylsulfanylprop-2-en-1-ol?
The IUPAC name of 3-octadecylsulfanylprop-2-en-1-ol (CID 71370525) is 3-octadecylsulfanylprop-2-en-1-ol.
What is the SMILES notation for 3-octadecylsulfanylprop-2-en-1-ol?
The canonical SMILES for 3-octadecylsulfanylprop-2-en-1-ol is CCCCCCCCCCCCCCCCCCSC=CCO.
What is the InChIKey of 3-octadecylsulfanylprop-2-en-1-ol?
The InChIKey is AGTBNEGSMMNUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22/h18,21-22H,2-17,19-20H2,1H3.
What are the key properties of 3-octadecylsulfanylprop-2-en-1-ol?
3-octadecylsulfanylprop-2-en-1-ol has a molecular weight of 342.63 g/mol, XLogP of 7.49, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octadecylsulfanylprop-2-en-1-ol is sourced from PubChem (CID 71370525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).