3,7,11-trimethyldodeca-2,6,10-triene-1-thiol

C15H26S — CID 53439773

IUPAC3,7,11-trimethyldodeca-2,6,10-triene-1-thiol
SMILESCC(C)=CCCC(C)=CCCC(C)=CCS
InChIInChI=1S/C15H26S/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3
InChIKeyCJWPDADGDASKGI-UHFFFAOYSA-N
MW238.44 g/mol
LogP5.34
Rot. Bonds7

About 3,7,11-trimethyldodeca-2,6,10-triene-1-thiol

3,7,11-trimethyldodeca-2,6,10-triene-1-thiol (PubChem CID 53439773) has the molecular formula C15H26S and a molecular weight of 238.44 g/mol. Its IUPAC name is 3,7,11-trimethyldodeca-2,6,10-triene-1-thiol.

Molecular Properties

Compound Name3,7,11-trimethyldodeca-2,6,10-triene-1-thiol
PubChem CID53439773
Molecular FormulaC15H26S
Molecular Weight238.44 g/mol
Exact Mass238.18
IUPAC Name3,7,11-trimethyldodeca-2,6,10-triene-1-thiol
SMILESCC(C)=CCCC(C)=CCCC(C)=CCS
InChIInChI=1S/C15H26S/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3
InChIKeyCJWPDADGDASKGI-UHFFFAOYSA-N
XLogP5.34
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500238.44
LogP ≤ 55.34
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

Thiogeraniol
CID 6365572
3,7-Dimethylocta-2,6-diene-1-thiol
CID 61983
2,6-Octadiene, 3,7-dimethyl-1-(methylthio)-, (2E)-
CID 6442043
(Z)-3,7-Dimethylocta-2,6-diene-1-thiol
CID 6435868
3,6-Dihydro-4-(4-methyl-3-pentenyl)-1,2-dithiin
CID 534986
2,6-Octadiene, 3,7-dimethyl-1-(methylthio)-, (2Z)-
CID 6442039
5,8-Dihydro-6-(4-methyl-3-pentenyl)-1,2,3,4-tetrathiocin
CID 10912402
4,7-Dihydro-5-(4-methyl-3-penten-1-yl)-1,2,3-trithiepin
CID 131752315
1,6-Octadiene-3-thiol, 3,7-dimethyl-
CID 170239
5-Methylhex-4-ene-1-thiol
CID 123779789
6-Octene-1-thiol, 3,7-dimethyl-
CID 13537624
(2E,6E)-3,7,11-trimethyldodeca-2,6,10-triene-1-thiol
CID 446838

Frequently Asked Questions

What is the IUPAC name of 3,7,11-trimethyldodeca-2,6,10-triene-1-thiol?
The IUPAC name of 3,7,11-trimethyldodeca-2,6,10-triene-1-thiol (CID 53439773) is 3,7,11-trimethyldodeca-2,6,10-triene-1-thiol.
What is the SMILES notation for 3,7,11-trimethyldodeca-2,6,10-triene-1-thiol?
The canonical SMILES for 3,7,11-trimethyldodeca-2,6,10-triene-1-thiol is CC(C)=CCCC(C)=CCCC(C)=CCS.
What is the InChIKey of 3,7,11-trimethyldodeca-2,6,10-triene-1-thiol?
The InChIKey is CJWPDADGDASKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26S/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3.
What are the key properties of 3,7,11-trimethyldodeca-2,6,10-triene-1-thiol?
3,7,11-trimethyldodeca-2,6,10-triene-1-thiol has a molecular weight of 238.44 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,11-trimethyldodeca-2,6,10-triene-1-thiol is sourced from PubChem (CID 53439773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).