2,6,6-trimethyldeca-1,9-diene-3-thiol

C13H24S — CID 166959659

IUPAC2,6,6-trimethyldeca-1,9-diene-3-thiol
SMILESC=CCCC(C)(C)CCC(S)C(=C)C
InChIInChI=1S/C13H24S/c1-6-7-9-13(4,5)10-8-12(14)11(2)3/h6,12,14H,1-2,7-10H2,3-5H3
InChIKeyFCXYJMUYSCDLJH-UHFFFAOYSA-N
MW212.40 g/mol
LogP4.63
Rot. Bonds7

About 2,6,6-trimethyldeca-1,9-diene-3-thiol

2,6,6-trimethyldeca-1,9-diene-3-thiol (PubChem CID 166959659) has the molecular formula C13H24S and a molecular weight of 212.40 g/mol. Its IUPAC name is 2,6,6-trimethyldeca-1,9-diene-3-thiol.

Molecular Properties

Compound Name2,6,6-trimethyldeca-1,9-diene-3-thiol
PubChem CID166959659
Molecular FormulaC13H24S
Molecular Weight212.40 g/mol
Exact Mass212.16
IUPAC Name2,6,6-trimethyldeca-1,9-diene-3-thiol
SMILESC=CCCC(C)(C)CCC(S)C(=C)C
InChIInChI=1S/C13H24S/c1-6-7-9-13(4,5)10-8-12(14)11(2)3/h6,12,14H,1-2,7-10H2,3-5H3
InChIKeyFCXYJMUYSCDLJH-UHFFFAOYSA-N
XLogP4.63
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.40
LogP ≤ 54.63
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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Related Compounds

(6-Ethenyl-2,6,8,8-tetramethyl-3-methylidenenonan-2-yl) thiohypofluorite
CID 139563625
3,11-Dimethyl-7-methylidenedodecane-1-thiol
CID 171109147
2-(2,6-Dimethylheptan-2-yl)-3,3,7-trimethyloct-1-ene-1-thiol
CID 134933104
2-Non-8-enyl-2-(sulfanylmethyl)propane-1,3-dithiol
CID 11536440
3-Ethenyloctane-1-thiol
CID 12400865
2,4,6-Trimethyloct-7-ene-1-thiol
CID 20298660
3-(1-ethylcyclohexyl)-3H-dithiole
CID 21972074
3-(1-methylcyclohexyl)-3H-dithiole
CID 87392350
10-Methylundec-1-ene-1-thiol
CID 87708620
(Z)-5,5-dimethyl-4-methylidenehex-1-ene-1-thiol
CID 88945697
2-Ethyl-2-methyl-6-methylidenenonane-1-thiol
CID 89062066
2,4,6,6-Tetramethylhept-1-ene-4-thiol
CID 89225058

Frequently Asked Questions

What is the IUPAC name of 2,6,6-trimethyldeca-1,9-diene-3-thiol?
The IUPAC name of 2,6,6-trimethyldeca-1,9-diene-3-thiol (CID 166959659) is 2,6,6-trimethyldeca-1,9-diene-3-thiol.
What is the SMILES notation for 2,6,6-trimethyldeca-1,9-diene-3-thiol?
The canonical SMILES for 2,6,6-trimethyldeca-1,9-diene-3-thiol is C=CCCC(C)(C)CCC(S)C(=C)C.
What is the InChIKey of 2,6,6-trimethyldeca-1,9-diene-3-thiol?
The InChIKey is FCXYJMUYSCDLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24S/c1-6-7-9-13(4,5)10-8-12(14)11(2)3/h6,12,14H,1-2,7-10H2,3-5H3.
What are the key properties of 2,6,6-trimethyldeca-1,9-diene-3-thiol?
2,6,6-trimethyldeca-1,9-diene-3-thiol has a molecular weight of 212.40 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,6-trimethyldeca-1,9-diene-3-thiol is sourced from PubChem (CID 166959659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).