2-[(E)-octadec-2-en-2-yl]sulfinylethanol

C20H40O2S — CID 23338533

IUPAC2-[(E)-octadec-2-en-2-yl]sulfinylethanol
SMILESCCCCCCCCCCCCCCC/C=C(\C)S(=O)CCO
InChIInChI=1S/C20H40O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(2)23(22)19-18-21/h17,21H,3-16,18-19H2,1-2H3/b20-17+
InChIKeyWWUVJYDTJPDPBC-LVZFUZTISA-N
MW344.61 g/mol
LogP6.11
Rot. Bonds17

About 2-[(E)-octadec-2-en-2-yl]sulfinylethanol

2-[(E)-octadec-2-en-2-yl]sulfinylethanol (PubChem CID 23338533) has the molecular formula C20H40O2S and a molecular weight of 344.61 g/mol. Its IUPAC name is 2-[(E)-octadec-2-en-2-yl]sulfinylethanol.

Molecular Properties

Compound Name2-[(E)-octadec-2-en-2-yl]sulfinylethanol
PubChem CID23338533
Molecular FormulaC20H40O2S
Molecular Weight344.61 g/mol
Exact Mass344.27
IUPAC Name2-[(E)-octadec-2-en-2-yl]sulfinylethanol
SMILESCCCCCCCCCCCCCCC/C=C(\C)S(=O)CCO
InChIInChI=1S/C20H40O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(2)23(22)19-18-21/h17,21H,3-16,18-19H2,1-2H3/b20-17+
InChIKeyWWUVJYDTJPDPBC-LVZFUZTISA-N
XLogP6.11
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.61
LogP ≤ 56.11
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 2-[(E)-octadec-2-en-2-yl]sulfinylethanol?
The IUPAC name of 2-[(E)-octadec-2-en-2-yl]sulfinylethanol (CID 23338533) is 2-[(E)-octadec-2-en-2-yl]sulfinylethanol.
What is the SMILES notation for 2-[(E)-octadec-2-en-2-yl]sulfinylethanol?
The canonical SMILES for 2-[(E)-octadec-2-en-2-yl]sulfinylethanol is CCCCCCCCCCCCCCC/C=C(\C)S(=O)CCO.
What is the InChIKey of 2-[(E)-octadec-2-en-2-yl]sulfinylethanol?
The InChIKey is WWUVJYDTJPDPBC-LVZFUZTISA-N. The full InChI is InChI=1S/C20H40O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(2)23(22)19-18-21/h17,21H,3-16,18-19H2,1-2H3/b20-17+.
What are the key properties of 2-[(E)-octadec-2-en-2-yl]sulfinylethanol?
2-[(E)-octadec-2-en-2-yl]sulfinylethanol has a molecular weight of 344.61 g/mol, XLogP of 6.11, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-octadec-2-en-2-yl]sulfinylethanol is sourced from PubChem (CID 23338533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).