(2E,6E)-3,7,11-trimethyldodeca-2,6,11-triene-1-thiol

C15H26S — CID 171109150

IUPAC(2E,6E)-3,7,11-trimethyldodeca-2,6,11-triene-1-thiol
SMILESC=C(C)CCC/C(C)=C/CC/C(C)=C/CS
InChIInChI=1S/C15H26S/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h9,11,16H,1,5-8,10,12H2,2-4H3/b14-9+,15-11+
InChIKeyNNQYZQVUPYQEOO-YFVJMOTDSA-N
MW238.44 g/mol
LogP5.34
Rot. Bonds8

About (2E,6E)-3,7,11-trimethyldodeca-2,6,11-triene-1-thiol

(2E,6E)-3,7,11-trimethyldodeca-2,6,11-triene-1-thiol (PubChem CID 171109150) has the molecular formula C15H26S and a molecular weight of 238.44 g/mol. Its IUPAC name is (2E,6E)-3,7,11-trimethyldodeca-2,6,11-triene-1-thiol.

Molecular Properties

Compound Name(2E,6E)-3,7,11-trimethyldodeca-2,6,11-triene-1-thiol
PubChem CID171109150
Molecular FormulaC15H26S
Molecular Weight238.44 g/mol
Exact Mass238.18
IUPAC Name(2E,6E)-3,7,11-trimethyldodeca-2,6,11-triene-1-thiol
SMILESC=C(C)CCC/C(C)=C/CC/C(C)=C/CS
InChIInChI=1S/C15H26S/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h9,11,16H,1,5-8,10,12H2,2-4H3/b14-9+,15-11+
InChIKeyNNQYZQVUPYQEOO-YFVJMOTDSA-N
XLogP5.34
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
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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Frequently Asked Questions

What is the IUPAC name of (2E,6E)-3,7,11-trimethyldodeca-2,6,11-triene-1-thiol?
The IUPAC name of (2E,6E)-3,7,11-trimethyldodeca-2,6,11-triene-1-thiol (CID 171109150) is (2E,6E)-3,7,11-trimethyldodeca-2,6,11-triene-1-thiol.
What is the SMILES notation for (2E,6E)-3,7,11-trimethyldodeca-2,6,11-triene-1-thiol?
The canonical SMILES for (2E,6E)-3,7,11-trimethyldodeca-2,6,11-triene-1-thiol is C=C(C)CCC/C(C)=C/CC/C(C)=C/CS.
What is the InChIKey of (2E,6E)-3,7,11-trimethyldodeca-2,6,11-triene-1-thiol?
The InChIKey is NNQYZQVUPYQEOO-YFVJMOTDSA-N. The full InChI is InChI=1S/C15H26S/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h9,11,16H,1,5-8,10,12H2,2-4H3/b14-9+,15-11+.
What are the key properties of (2E,6E)-3,7,11-trimethyldodeca-2,6,11-triene-1-thiol?
(2E,6E)-3,7,11-trimethyldodeca-2,6,11-triene-1-thiol has a molecular weight of 238.44 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-3,7,11-trimethyldodeca-2,6,11-triene-1-thiol is sourced from PubChem (CID 171109150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).