(6E)-3,7,11-trimethyldodeca-6,10-diene-1-thiol

C15H28S — CID 171109145

IUPAC(6E)-3,7,11-trimethyldodeca-6,10-diene-1-thiol
SMILESCC(C)=CCC/C(C)=C/CCC(C)CCS
InChIInChI=1S/C15H28S/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,15-16H,5-6,8,10-12H2,1-4H3/b14-9+
InChIKeyVPEKACVOWWQDHL-NTEUORMPSA-N
MW240.46 g/mol
LogP5.42
Rot. Bonds8

About (6E)-3,7,11-trimethyldodeca-6,10-diene-1-thiol

(6E)-3,7,11-trimethyldodeca-6,10-diene-1-thiol (PubChem CID 171109145) has the molecular formula C15H28S and a molecular weight of 240.46 g/mol. Its IUPAC name is (6E)-3,7,11-trimethyldodeca-6,10-diene-1-thiol.

Molecular Properties

Compound Name(6E)-3,7,11-trimethyldodeca-6,10-diene-1-thiol
PubChem CID171109145
Molecular FormulaC15H28S
Molecular Weight240.46 g/mol
Exact Mass240.19
IUPAC Name(6E)-3,7,11-trimethyldodeca-6,10-diene-1-thiol
SMILESCC(C)=CCC/C(C)=C/CCC(C)CCS
InChIInChI=1S/C15H28S/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,15-16H,5-6,8,10-12H2,1-4H3/b14-9+
InChIKeyVPEKACVOWWQDHL-NTEUORMPSA-N
XLogP5.42
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500240.46
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6E)-3,7,11-trimethyldodeca-6,10-diene-1-thiol?
The IUPAC name of (6E)-3,7,11-trimethyldodeca-6,10-diene-1-thiol (CID 171109145) is (6E)-3,7,11-trimethyldodeca-6,10-diene-1-thiol.
What is the SMILES notation for (6E)-3,7,11-trimethyldodeca-6,10-diene-1-thiol?
The canonical SMILES for (6E)-3,7,11-trimethyldodeca-6,10-diene-1-thiol is CC(C)=CCC/C(C)=C/CCC(C)CCS.
What is the InChIKey of (6E)-3,7,11-trimethyldodeca-6,10-diene-1-thiol?
The InChIKey is VPEKACVOWWQDHL-NTEUORMPSA-N. The full InChI is InChI=1S/C15H28S/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,15-16H,5-6,8,10-12H2,1-4H3/b14-9+.
What are the key properties of (6E)-3,7,11-trimethyldodeca-6,10-diene-1-thiol?
(6E)-3,7,11-trimethyldodeca-6,10-diene-1-thiol has a molecular weight of 240.46 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-3,7,11-trimethyldodeca-6,10-diene-1-thiol is sourced from PubChem (CID 171109145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).