(3Z,5Z)-3-ethenyl-6-(2-sulfanylethyl)octa-3,5,7-trien-1-ol

C12H18OS — CID 138738701

IUPAC(3Z,5Z)-3-ethenyl-6-(2-sulfanylethyl)octa-3,5,7-trien-1-ol
SMILESC=C/C(=C\C=C(/C=C)CCS)CCO
InChIInChI=1S/C12H18OS/c1-3-11(7-9-13)5-6-12(4-2)8-10-14/h3-6,13-14H,1-2,7-10H2/b11-5+,12-6+
InChIKeyCHRRXJGPSMKMOO-YDWXAUTNSA-N
MW210.34 g/mol
LogP2.91
Rot. Bonds7

About (3Z,5Z)-3-ethenyl-6-(2-sulfanylethyl)octa-3,5,7-trien-1-ol

(3Z,5Z)-3-ethenyl-6-(2-sulfanylethyl)octa-3,5,7-trien-1-ol (PubChem CID 138738701) has the molecular formula C12H18OS and a molecular weight of 210.34 g/mol. Its IUPAC name is (3Z,5Z)-3-ethenyl-6-(2-sulfanylethyl)octa-3,5,7-trien-1-ol.

Molecular Properties

Compound Name(3Z,5Z)-3-ethenyl-6-(2-sulfanylethyl)octa-3,5,7-trien-1-ol
PubChem CID138738701
Molecular FormulaC12H18OS
Molecular Weight210.34 g/mol
Exact Mass210.11
IUPAC Name(3Z,5Z)-3-ethenyl-6-(2-sulfanylethyl)octa-3,5,7-trien-1-ol
SMILESC=C/C(=C\C=C(/C=C)CCS)CCO
InChIInChI=1S/C12H18OS/c1-3-11(7-9-13)5-6-12(4-2)8-10-14/h3-6,13-14H,1-2,7-10H2/b11-5+,12-6+
InChIKeyCHRRXJGPSMKMOO-YDWXAUTNSA-N
XLogP2.91
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.34
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-3-ethenyl-6-(2-sulfanylethyl)octa-3,5,7-trien-1-ol?
The IUPAC name of (3Z,5Z)-3-ethenyl-6-(2-sulfanylethyl)octa-3,5,7-trien-1-ol (CID 138738701) is (3Z,5Z)-3-ethenyl-6-(2-sulfanylethyl)octa-3,5,7-trien-1-ol.
What is the SMILES notation for (3Z,5Z)-3-ethenyl-6-(2-sulfanylethyl)octa-3,5,7-trien-1-ol?
The canonical SMILES for (3Z,5Z)-3-ethenyl-6-(2-sulfanylethyl)octa-3,5,7-trien-1-ol is C=C/C(=C\C=C(/C=C)CCS)CCO.
What is the InChIKey of (3Z,5Z)-3-ethenyl-6-(2-sulfanylethyl)octa-3,5,7-trien-1-ol?
The InChIKey is CHRRXJGPSMKMOO-YDWXAUTNSA-N. The full InChI is InChI=1S/C12H18OS/c1-3-11(7-9-13)5-6-12(4-2)8-10-14/h3-6,13-14H,1-2,7-10H2/b11-5+,12-6+.
What are the key properties of (3Z,5Z)-3-ethenyl-6-(2-sulfanylethyl)octa-3,5,7-trien-1-ol?
(3Z,5Z)-3-ethenyl-6-(2-sulfanylethyl)octa-3,5,7-trien-1-ol has a molecular weight of 210.34 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-3-ethenyl-6-(2-sulfanylethyl)octa-3,5,7-trien-1-ol is sourced from PubChem (CID 138738701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).