3-[(Z)-octadec-9-enyl]sulfinylpropan-1-ol

C21H42O2S — CID 87103050

IUPAC3-[(Z)-octadec-9-enyl]sulfinylpropan-1-ol
SMILESCCCCCCCC/C=C\CCCCCCCCS(=O)CCCO
InChIInChI=1S/C21H42O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24(23)21-18-19-22/h9-10,22H,2-8,11-21H2,1H3/b10-9-
InChIKeyGUKWESVZSFRYLT-KTKRTIGZSA-N
MW358.63 g/mol
LogP6.16
Rot. Bonds19

About 3-[(Z)-octadec-9-enyl]sulfinylpropan-1-ol

3-[(Z)-octadec-9-enyl]sulfinylpropan-1-ol (PubChem CID 87103050) has the molecular formula C21H42O2S and a molecular weight of 358.63 g/mol. Its IUPAC name is 3-[(Z)-octadec-9-enyl]sulfinylpropan-1-ol.

Molecular Properties

Compound Name3-[(Z)-octadec-9-enyl]sulfinylpropan-1-ol
PubChem CID87103050
Molecular FormulaC21H42O2S
Molecular Weight358.63 g/mol
Exact Mass358.29
IUPAC Name3-[(Z)-octadec-9-enyl]sulfinylpropan-1-ol
SMILESCCCCCCCC/C=C\CCCCCCCCS(=O)CCCO
InChIInChI=1S/C21H42O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24(23)21-18-19-22/h9-10,22H,2-8,11-21H2,1H3/b10-9-
InChIKeyGUKWESVZSFRYLT-KTKRTIGZSA-N
XLogP6.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.63
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-[(Z)-octadec-9-enyl]sulfinylpropan-1-ol?
The IUPAC name of 3-[(Z)-octadec-9-enyl]sulfinylpropan-1-ol (CID 87103050) is 3-[(Z)-octadec-9-enyl]sulfinylpropan-1-ol.
What is the SMILES notation for 3-[(Z)-octadec-9-enyl]sulfinylpropan-1-ol?
The canonical SMILES for 3-[(Z)-octadec-9-enyl]sulfinylpropan-1-ol is CCCCCCCC/C=C\CCCCCCCCS(=O)CCCO.
What is the InChIKey of 3-[(Z)-octadec-9-enyl]sulfinylpropan-1-ol?
The InChIKey is GUKWESVZSFRYLT-KTKRTIGZSA-N. The full InChI is InChI=1S/C21H42O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24(23)21-18-19-22/h9-10,22H,2-8,11-21H2,1H3/b10-9-.
What are the key properties of 3-[(Z)-octadec-9-enyl]sulfinylpropan-1-ol?
3-[(Z)-octadec-9-enyl]sulfinylpropan-1-ol has a molecular weight of 358.63 g/mol, XLogP of 6.16, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-octadec-9-enyl]sulfinylpropan-1-ol is sourced from PubChem (CID 87103050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).