(Z)-2,3-diethyl-2-sulfanyloctadec-9-en-1-ol

C22H44OS — CID 88823682

IUPAC(Z)-2,3-diethyl-2-sulfanyloctadec-9-en-1-ol
SMILESCCCCCCCC/C=C\CCCCCC(CC)C(S)(CC)CO
InChIInChI=1S/C22H44OS/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-21(5-2)22(24,6-3)20-23/h13-14,21,23-24H,4-12,15-20H2,1-3H3/b14-13-
InChIKeyBLVFRKXMSTUYDJ-YPKPFQOOSA-N
MW356.66 g/mol
LogP7.34
Rot. Bonds17

About (Z)-2,3-diethyl-2-sulfanyloctadec-9-en-1-ol

(Z)-2,3-diethyl-2-sulfanyloctadec-9-en-1-ol (PubChem CID 88823682) has the molecular formula C22H44OS and a molecular weight of 356.66 g/mol. Its IUPAC name is (Z)-2,3-diethyl-2-sulfanyloctadec-9-en-1-ol.

Molecular Properties

Compound Name(Z)-2,3-diethyl-2-sulfanyloctadec-9-en-1-ol
PubChem CID88823682
Molecular FormulaC22H44OS
Molecular Weight356.66 g/mol
Exact Mass356.31
IUPAC Name(Z)-2,3-diethyl-2-sulfanyloctadec-9-en-1-ol
SMILESCCCCCCCC/C=C\CCCCCC(CC)C(S)(CC)CO
InChIInChI=1S/C22H44OS/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-21(5-2)22(24,6-3)20-23/h13-14,21,23-24H,4-12,15-20H2,1-3H3/b14-13-
InChIKeyBLVFRKXMSTUYDJ-YPKPFQOOSA-N
XLogP7.34
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.66
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2,3-diethyl-2-sulfanyloctadec-9-en-1-ol?
The IUPAC name of (Z)-2,3-diethyl-2-sulfanyloctadec-9-en-1-ol (CID 88823682) is (Z)-2,3-diethyl-2-sulfanyloctadec-9-en-1-ol.
What is the SMILES notation for (Z)-2,3-diethyl-2-sulfanyloctadec-9-en-1-ol?
The canonical SMILES for (Z)-2,3-diethyl-2-sulfanyloctadec-9-en-1-ol is CCCCCCCC/C=C\CCCCCC(CC)C(S)(CC)CO.
What is the InChIKey of (Z)-2,3-diethyl-2-sulfanyloctadec-9-en-1-ol?
The InChIKey is BLVFRKXMSTUYDJ-YPKPFQOOSA-N. The full InChI is InChI=1S/C22H44OS/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-21(5-2)22(24,6-3)20-23/h13-14,21,23-24H,4-12,15-20H2,1-3H3/b14-13-.
What are the key properties of (Z)-2,3-diethyl-2-sulfanyloctadec-9-en-1-ol?
(Z)-2,3-diethyl-2-sulfanyloctadec-9-en-1-ol has a molecular weight of 356.66 g/mol, XLogP of 7.34, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,3-diethyl-2-sulfanyloctadec-9-en-1-ol is sourced from PubChem (CID 88823682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).