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

C15H26S — CID 14110211

IUPAC(6E)-3,7,11-trimethyldodeca-1,6,10-triene-3-thiol
SMILESC=CC(C)(S)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C15H26S/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+
InChIKeyKHACYNXZZAMUST-SDNWHVSQSA-N
MW238.44 g/mol
LogP5.33
Rot. Bonds7

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

(6E)-3,7,11-trimethyldodeca-1,6,10-triene-3-thiol (PubChem CID 14110211) has the molecular formula C15H26S and a molecular weight of 238.44 g/mol. Its IUPAC name is (6E)-3,7,11-trimethyldodeca-1,6,10-triene-3-thiol.

Molecular Properties

Compound Name(6E)-3,7,11-trimethyldodeca-1,6,10-triene-3-thiol
PubChem CID14110211
Molecular FormulaC15H26S
Molecular Weight238.44 g/mol
Exact Mass238.18
IUPAC Name(6E)-3,7,11-trimethyldodeca-1,6,10-triene-3-thiol
SMILESC=CC(C)(S)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C15H26S/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+
InChIKeyKHACYNXZZAMUST-SDNWHVSQSA-N
XLogP5.33
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 ≤ 55.33
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
(Z)-3,7-Dimethylocta-2,6-diene-1-thiol
CID 6435868
1,6-Octadiene-3-thiol, 3,7-dimethyl-
CID 170239
(2E,6E)-3,7,11-trimethyldodeca-2,6,10-triene-1-thiol
CID 446838
(6E)-3,7,11-trimethyldodeca-1,6,10-triene
CID 91885391
3,7,11-Trimethyl-2,6,10-dodecatriene-1-thiol
CID 53439773
Cisoid 3,7-dimethylocta-1,6-dien-3-ylium
CID 54736965
Citronellylthione
CID 57001713
Sila-Thiolinalool
CID 129646562
(Z)-5-methylhept-2-ene-3-thiol
CID 134933103
(1R)-1-methylcyclohex-2-ene-1-thiol
CID 11159340

Frequently Asked Questions

What is the IUPAC name of (6E)-3,7,11-trimethyldodeca-1,6,10-triene-3-thiol?
The IUPAC name of (6E)-3,7,11-trimethyldodeca-1,6,10-triene-3-thiol (CID 14110211) is (6E)-3,7,11-trimethyldodeca-1,6,10-triene-3-thiol.
What is the SMILES notation for (6E)-3,7,11-trimethyldodeca-1,6,10-triene-3-thiol?
The canonical SMILES for (6E)-3,7,11-trimethyldodeca-1,6,10-triene-3-thiol is C=CC(C)(S)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of (6E)-3,7,11-trimethyldodeca-1,6,10-triene-3-thiol?
The InChIKey is KHACYNXZZAMUST-SDNWHVSQSA-N. The full InChI is InChI=1S/C15H26S/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+.
What are the key properties of (6E)-3,7,11-trimethyldodeca-1,6,10-triene-3-thiol?
(6E)-3,7,11-trimethyldodeca-1,6,10-triene-3-thiol has a molecular weight of 238.44 g/mol, XLogP of 5.33, 7 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-1,6,10-triene-3-thiol is sourced from PubChem (CID 14110211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).