2-[(Z)-octadec-9-enyl]sulfanylethanol

C20H40OS — CID 51032741

IUPAC2-[(Z)-octadec-9-enyl]sulfanylethanol
SMILESCCCCCCCC/C=C\CCCCCCCCSCCO
InChIInChI=1S/C20H40OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21/h9-10,21H,2-8,11-20H2,1H3/b10-9-
InChIKeyXDDJWIUFOIHWAB-KTKRTIGZSA-N
MW328.61 g/mol
LogP6.75
Rot. Bonds18

About 2-[(Z)-octadec-9-enyl]sulfanylethanol

2-[(Z)-octadec-9-enyl]sulfanylethanol (PubChem CID 51032741) has the molecular formula C20H40OS and a molecular weight of 328.61 g/mol. Its IUPAC name is 2-[(Z)-octadec-9-enyl]sulfanylethanol.

Molecular Properties

Compound Name2-[(Z)-octadec-9-enyl]sulfanylethanol
PubChem CID51032741
Molecular FormulaC20H40OS
Molecular Weight328.61 g/mol
Exact Mass328.28
IUPAC Name2-[(Z)-octadec-9-enyl]sulfanylethanol
SMILESCCCCCCCC/C=C\CCCCCCCCSCCO
InChIInChI=1S/C20H40OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21/h9-10,21H,2-8,11-20H2,1H3/b10-9-
InChIKeyXDDJWIUFOIHWAB-KTKRTIGZSA-N
XLogP6.75
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.61
LogP ≤ 56.75
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 2-[(Z)-octadec-9-enyl]sulfanylethanol?
The IUPAC name of 2-[(Z)-octadec-9-enyl]sulfanylethanol (CID 51032741) is 2-[(Z)-octadec-9-enyl]sulfanylethanol.
What is the SMILES notation for 2-[(Z)-octadec-9-enyl]sulfanylethanol?
The canonical SMILES for 2-[(Z)-octadec-9-enyl]sulfanylethanol is CCCCCCCC/C=C\CCCCCCCCSCCO.
What is the InChIKey of 2-[(Z)-octadec-9-enyl]sulfanylethanol?
The InChIKey is XDDJWIUFOIHWAB-KTKRTIGZSA-N. The full InChI is InChI=1S/C20H40OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21/h9-10,21H,2-8,11-20H2,1H3/b10-9-.
What are the key properties of 2-[(Z)-octadec-9-enyl]sulfanylethanol?
2-[(Z)-octadec-9-enyl]sulfanylethanol has a molecular weight of 328.61 g/mol, XLogP of 6.75, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-octadec-9-enyl]sulfanylethanol is sourced from PubChem (CID 51032741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).