3-[(1E,3E,5E,7E,9E)-dodeca-1,3,5,7,9-pentaenyl]sulfanylpropane-1,2-diol

C15H22O2S — CID 165363852

IUPAC3-[(1E,3E,5E,7E,9E)-dodeca-1,3,5,7,9-pentaenyl]sulfanylpropane-1,2-diol
SMILESCC/C=C/C=C/C=C/C=C/C=C/SCC(O)CO
InChIInChI=1S/C15H22O2S/c1-2-3-4-5-6-7-8-9-10-11-12-18-14-15(17)13-16/h3-12,15-17H,2,13-14H2,1H3/b4-3+,6-5+,8-7+,10-9+,12-11+
InChIKeyFOYVCDUDSKGPSD-STAPSFGWSA-N
MW266.41 g/mol
LogP3.22
Rot. Bonds9

About 3-[(1E,3E,5E,7E,9E)-dodeca-1,3,5,7,9-pentaenyl]sulfanylpropane-1,2-diol

3-[(1E,3E,5E,7E,9E)-dodeca-1,3,5,7,9-pentaenyl]sulfanylpropane-1,2-diol (PubChem CID 165363852) has the molecular formula C15H22O2S and a molecular weight of 266.41 g/mol. Its IUPAC name is 3-[(1E,3E,5E,7E,9E)-dodeca-1,3,5,7,9-pentaenyl]sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name3-[(1E,3E,5E,7E,9E)-dodeca-1,3,5,7,9-pentaenyl]sulfanylpropane-1,2-diol
PubChem CID165363852
Molecular FormulaC15H22O2S
Molecular Weight266.41 g/mol
Exact Mass266.13
IUPAC Name3-[(1E,3E,5E,7E,9E)-dodeca-1,3,5,7,9-pentaenyl]sulfanylpropane-1,2-diol
SMILESCC/C=C/C=C/C=C/C=C/C=C/SCC(O)CO
InChIInChI=1S/C15H22O2S/c1-2-3-4-5-6-7-8-9-10-11-12-18-14-15(17)13-16/h3-12,15-17H,2,13-14H2,1H3/b4-3+,6-5+,8-7+,10-9+,12-11+
InChIKeyFOYVCDUDSKGPSD-STAPSFGWSA-N
XLogP3.22
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1E,3E,5E,7E,9E)-dodeca-1,3,5,7,9-pentaenyl]sulfanylpropane-1,2-diol?
The IUPAC name of 3-[(1E,3E,5E,7E,9E)-dodeca-1,3,5,7,9-pentaenyl]sulfanylpropane-1,2-diol (CID 165363852) is 3-[(1E,3E,5E,7E,9E)-dodeca-1,3,5,7,9-pentaenyl]sulfanylpropane-1,2-diol.
What is the SMILES notation for 3-[(1E,3E,5E,7E,9E)-dodeca-1,3,5,7,9-pentaenyl]sulfanylpropane-1,2-diol?
The canonical SMILES for 3-[(1E,3E,5E,7E,9E)-dodeca-1,3,5,7,9-pentaenyl]sulfanylpropane-1,2-diol is CC/C=C/C=C/C=C/C=C/C=C/SCC(O)CO.
What is the InChIKey of 3-[(1E,3E,5E,7E,9E)-dodeca-1,3,5,7,9-pentaenyl]sulfanylpropane-1,2-diol?
The InChIKey is FOYVCDUDSKGPSD-STAPSFGWSA-N. The full InChI is InChI=1S/C15H22O2S/c1-2-3-4-5-6-7-8-9-10-11-12-18-14-15(17)13-16/h3-12,15-17H,2,13-14H2,1H3/b4-3+,6-5+,8-7+,10-9+,12-11+.
What are the key properties of 3-[(1E,3E,5E,7E,9E)-dodeca-1,3,5,7,9-pentaenyl]sulfanylpropane-1,2-diol?
3-[(1E,3E,5E,7E,9E)-dodeca-1,3,5,7,9-pentaenyl]sulfanylpropane-1,2-diol has a molecular weight of 266.41 g/mol, XLogP of 3.22, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E,3E,5E,7E,9E)-dodeca-1,3,5,7,9-pentaenyl]sulfanylpropane-1,2-diol is sourced from PubChem (CID 165363852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).