(3Z,5Z,9E)-10-methylsulfanyldodeca-1,3,5,9-tetraene

C13H20S — CID 138628384

IUPAC(3Z,5Z,9E)-10-methylsulfanyldodeca-1,3,5,9-tetraene
SMILESC=C/C=C\C=C/CC/C=C(\CC)SC
InChIInChI=1S/C13H20S/c1-4-6-7-8-9-10-11-12-13(5-2)14-3/h4,6-9,12H,1,5,10-11H2,2-3H3/b7-6-,9-8-,13-12+
InChIKeyFVADPFFLMYVLSS-ZNUVYLHDSA-N
MW208.37 g/mol
LogP4.72
Rot. Bonds7

About (3Z,5Z,9E)-10-methylsulfanyldodeca-1,3,5,9-tetraene

(3Z,5Z,9E)-10-methylsulfanyldodeca-1,3,5,9-tetraene (PubChem CID 138628384) has the molecular formula C13H20S and a molecular weight of 208.37 g/mol. Its IUPAC name is (3Z,5Z,9E)-10-methylsulfanyldodeca-1,3,5,9-tetraene.

Molecular Properties

Compound Name(3Z,5Z,9E)-10-methylsulfanyldodeca-1,3,5,9-tetraene
PubChem CID138628384
Molecular FormulaC13H20S
Molecular Weight208.37 g/mol
Exact Mass208.13
IUPAC Name(3Z,5Z,9E)-10-methylsulfanyldodeca-1,3,5,9-tetraene
SMILESC=C/C=C\C=C/CC/C=C(\CC)SC
InChIInChI=1S/C13H20S/c1-4-6-7-8-9-10-11-12-13(5-2)14-3/h4,6-9,12H,1,5,10-11H2,2-3H3/b7-6-,9-8-,13-12+
InChIKeyFVADPFFLMYVLSS-ZNUVYLHDSA-N
XLogP4.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.37
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,5Z,9E)-10-methylsulfanyldodeca-1,3,5,9-tetraene?
The IUPAC name of (3Z,5Z,9E)-10-methylsulfanyldodeca-1,3,5,9-tetraene (CID 138628384) is (3Z,5Z,9E)-10-methylsulfanyldodeca-1,3,5,9-tetraene.
What is the SMILES notation for (3Z,5Z,9E)-10-methylsulfanyldodeca-1,3,5,9-tetraene?
The canonical SMILES for (3Z,5Z,9E)-10-methylsulfanyldodeca-1,3,5,9-tetraene is C=C/C=C\C=C/CC/C=C(\CC)SC.
What is the InChIKey of (3Z,5Z,9E)-10-methylsulfanyldodeca-1,3,5,9-tetraene?
The InChIKey is FVADPFFLMYVLSS-ZNUVYLHDSA-N. The full InChI is InChI=1S/C13H20S/c1-4-6-7-8-9-10-11-12-13(5-2)14-3/h4,6-9,12H,1,5,10-11H2,2-3H3/b7-6-,9-8-,13-12+.
What are the key properties of (3Z,5Z,9E)-10-methylsulfanyldodeca-1,3,5,9-tetraene?
(3Z,5Z,9E)-10-methylsulfanyldodeca-1,3,5,9-tetraene has a molecular weight of 208.37 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z,9E)-10-methylsulfanyldodeca-1,3,5,9-tetraene is sourced from PubChem (CID 138628384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).