3-[2-[(8Z,11Z)-heptadeca-8,11-dienyl]-1,3-dithian-2-yl]propane-1,2-diol

C24H44O2S2 — CID 11133750

IUPAC3-[2-[(8Z,11Z)-heptadeca-8,11-dienyl]-1,3-dithian-2-yl]propane-1,2-diol
SMILESCCCCC/C=C\C/C=C\CCCCCCCC1(CC(O)CO)SCCCS1
InChIInChI=1S/C24H44O2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-24(21-23(26)22-25)27-19-17-20-28-24/h6-7,9-10,23,25-26H,2-5,8,11-22H2,1H3/b7-6-,10-9-
InChIKeyXTXQFEZYTZTZLU-HZJYTTRNSA-N
MW428.75 g/mol
LogP7.11
Rot. Bonds17

About 3-[2-[(8Z,11Z)-heptadeca-8,11-dienyl]-1,3-dithian-2-yl]propane-1,2-diol

3-[2-[(8Z,11Z)-heptadeca-8,11-dienyl]-1,3-dithian-2-yl]propane-1,2-diol (PubChem CID 11133750) has the molecular formula C24H44O2S2 and a molecular weight of 428.75 g/mol. Its IUPAC name is 3-[2-[(8Z,11Z)-heptadeca-8,11-dienyl]-1,3-dithian-2-yl]propane-1,2-diol.

Molecular Properties

Compound Name3-[2-[(8Z,11Z)-heptadeca-8,11-dienyl]-1,3-dithian-2-yl]propane-1,2-diol
PubChem CID11133750
Molecular FormulaC24H44O2S2
Molecular Weight428.75 g/mol
Exact Mass428.28
IUPAC Name3-[2-[(8Z,11Z)-heptadeca-8,11-dienyl]-1,3-dithian-2-yl]propane-1,2-diol
SMILESCCCCC/C=C\C/C=C\CCCCCCCC1(CC(O)CO)SCCCS1
InChIInChI=1S/C24H44O2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-24(21-23(26)22-25)27-19-17-20-28-24/h6-7,9-10,23,25-26H,2-5,8,11-22H2,1H3/b7-6-,10-9-
InChIKeyXTXQFEZYTZTZLU-HZJYTTRNSA-N
XLogP7.11
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.75
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[2-[(8Z,11Z)-heptadeca-8,11-dienyl]-1,3-dithian-2-yl]propane-1,2-diol with MolForge

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Related Compounds

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CID 44271812
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Glucose-dioleyl-mercaptal
CID 129889640
(1R)-1-[2-[(E)-5-hydroxypent-3-enyl]-1,3-dithian-2-yl]hexan-1-ol
CID 135030457
(E)-7-[2-[(1R)-1-hydroxyhexyl]-1,3-dithian-2-yl]hept-4-en-3-ol
CID 135030724
5-(2-But-3-enyl-1,3-dithian-2-yl)pentan-2-ol
CID 10901377
(3S)-4-[2-[(E)-pent-3-enyl]-1,3-dithian-2-yl]butane-1,3-diol
CID 10901871
5-(2-Pent-4-enyl-1,3-dithian-2-yl)pentan-2-ol
CID 11737426
3-Octadec-9-enylsulfanylpropane-1,2-diol
CID 54112560
(11Z,14Z,17Z)-2-propylsulfanylicosa-11,14,17-trien-1-ol
CID 59492225
(9Z,12Z,15Z)-2-propylsulfanyloctadeca-9,12,15-trien-1-ol
CID 59492240
(11Z,14Z,17Z)-2-ethylsulfanylicosa-11,14,17-trien-1-ol
CID 59492249

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(8Z,11Z)-heptadeca-8,11-dienyl]-1,3-dithian-2-yl]propane-1,2-diol?
The IUPAC name of 3-[2-[(8Z,11Z)-heptadeca-8,11-dienyl]-1,3-dithian-2-yl]propane-1,2-diol (CID 11133750) is 3-[2-[(8Z,11Z)-heptadeca-8,11-dienyl]-1,3-dithian-2-yl]propane-1,2-diol.
What is the SMILES notation for 3-[2-[(8Z,11Z)-heptadeca-8,11-dienyl]-1,3-dithian-2-yl]propane-1,2-diol?
The canonical SMILES for 3-[2-[(8Z,11Z)-heptadeca-8,11-dienyl]-1,3-dithian-2-yl]propane-1,2-diol is CCCCC/C=C\C/C=C\CCCCCCCC1(CC(O)CO)SCCCS1.
What is the InChIKey of 3-[2-[(8Z,11Z)-heptadeca-8,11-dienyl]-1,3-dithian-2-yl]propane-1,2-diol?
The InChIKey is XTXQFEZYTZTZLU-HZJYTTRNSA-N. The full InChI is InChI=1S/C24H44O2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-24(21-23(26)22-25)27-19-17-20-28-24/h6-7,9-10,23,25-26H,2-5,8,11-22H2,1H3/b7-6-,10-9-.
What are the key properties of 3-[2-[(8Z,11Z)-heptadeca-8,11-dienyl]-1,3-dithian-2-yl]propane-1,2-diol?
3-[2-[(8Z,11Z)-heptadeca-8,11-dienyl]-1,3-dithian-2-yl]propane-1,2-diol has a molecular weight of 428.75 g/mol, XLogP of 7.11, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(8Z,11Z)-heptadeca-8,11-dienyl]-1,3-dithian-2-yl]propane-1,2-diol is sourced from PubChem (CID 11133750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).