(Z)-1-(2-sulfanyldecoxy)octadec-9-en-1-ol

C28H56O2S — CID 176937111

IUPAC(Z)-1-(2-sulfanyldecoxy)octadec-9-en-1-ol
SMILESCCCCCCCC/C=C\CCCCCCCC(O)OCC(S)CCCCCCCC
InChIInChI=1S/C28H56O2S/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-23-25-28(29)30-26-27(31)24-22-20-10-8-6-4-2/h14-15,27-29,31H,3-13,16-26H2,1-2H3/b15-14-
InChIKeyOTMHZZVDFUZRJO-PFONDFGASA-N
MW456.82 g/mol
LogP9.41
Rot. Bonds25

About (Z)-1-(2-sulfanyldecoxy)octadec-9-en-1-ol

(Z)-1-(2-sulfanyldecoxy)octadec-9-en-1-ol (PubChem CID 176937111) has the molecular formula C28H56O2S and a molecular weight of 456.82 g/mol. Its IUPAC name is (Z)-1-(2-sulfanyldecoxy)octadec-9-en-1-ol.

Molecular Properties

Compound Name(Z)-1-(2-sulfanyldecoxy)octadec-9-en-1-ol
PubChem CID176937111
Molecular FormulaC28H56O2S
Molecular Weight456.82 g/mol
Exact Mass456.40
IUPAC Name(Z)-1-(2-sulfanyldecoxy)octadec-9-en-1-ol
SMILESCCCCCCCC/C=C\CCCCCCCC(O)OCC(S)CCCCCCCC
InChIInChI=1S/C28H56O2S/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-23-25-28(29)30-26-27(31)24-22-20-10-8-6-4-2/h14-15,27-29,31H,3-13,16-26H2,1-2H3/b15-14-
InChIKeyOTMHZZVDFUZRJO-PFONDFGASA-N
XLogP9.41
TPSA29.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.82
LogP ≤ 59.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-[(Z)-1-hydroxyoctadec-9-enoxy]propane-1,2-diol
CID 90657120
1-[3-(1-hydroxyhexadecoxy)-2-[(9Z,12Z,15Z)-1-hydroxyoctadeca-9,12,15-trienoxy]propoxy]-18-[2-[(Z)-1-hydroxyoctadec-9-enoxy]-3-(1-hydroxyoctadecoxy)propoxy]octadec-9-ene-1,18-diol
CID 173479471
[2-hydroxy-3-[(Z,1S)-1-hydroxyoctadec-9-enoxy]propyl] dihydrogen phosphate
CID 58185637
(Z)-1-octadec-1-enoxyoctadec-9-en-1-ol
CID 173127737
[(2R)-2-hydroxy-3-(1-hydroxyoctadeca-9,12-dienoxy)propyl] dihydrogen phosphate
CID 91252754
(Z)-octacos-19-ene-10,11-diol
CID 87651448
octacos-21-en-10-ol
CID 163011476
1-[(Z)-octadec-9-en-7-yl]oxypropan-2-ol
CID 173440368
(Z)-henicos-12-en-2-ol
CID 141141779
icos-9-en-2-ol
CID 91416664
heptadec-9-en-2-ol
CID 54154410
(E)-13-methyltetracos-6-ene
CID 173194183

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(2-sulfanyldecoxy)octadec-9-en-1-ol?
The IUPAC name of (Z)-1-(2-sulfanyldecoxy)octadec-9-en-1-ol (CID 176937111) is (Z)-1-(2-sulfanyldecoxy)octadec-9-en-1-ol.
What is the SMILES notation for (Z)-1-(2-sulfanyldecoxy)octadec-9-en-1-ol?
The canonical SMILES for (Z)-1-(2-sulfanyldecoxy)octadec-9-en-1-ol is CCCCCCCC/C=C\CCCCCCCC(O)OCC(S)CCCCCCCC.
What is the InChIKey of (Z)-1-(2-sulfanyldecoxy)octadec-9-en-1-ol?
The InChIKey is OTMHZZVDFUZRJO-PFONDFGASA-N. The full InChI is InChI=1S/C28H56O2S/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-23-25-28(29)30-26-27(31)24-22-20-10-8-6-4-2/h14-15,27-29,31H,3-13,16-26H2,1-2H3/b15-14-.
What are the key properties of (Z)-1-(2-sulfanyldecoxy)octadec-9-en-1-ol?
(Z)-1-(2-sulfanyldecoxy)octadec-9-en-1-ol has a molecular weight of 456.82 g/mol, XLogP of 9.41, 25 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(2-sulfanyldecoxy)octadec-9-en-1-ol is sourced from PubChem (CID 176937111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).