thiane;3,7,11-trimethyldodeca-2,6,10-trien-1-ol

C25H46OS2 — CID 118040323

IUPACthiane;3,7,11-trimethyldodeca-2,6,10-trien-1-ol
SMILESC1CCSCC1.C1CCSCC1.CC(C)=CCCC(C)=CCCC(C)=CCO
InChIInChI=1S/C15H26O.2C5H10S/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16;2*1-2-4-6-5-3-1/h7,9,11,16H,5-6,8,10,12H2,1-4H3;2*1-5H2
InChIKeySKMPJUNOPQKUPI-UHFFFAOYSA-N
MW426.78 g/mol
LogP8.20
Rot. Bonds7

About thiane;3,7,11-trimethyldodeca-2,6,10-trien-1-ol

thiane;3,7,11-trimethyldodeca-2,6,10-trien-1-ol (PubChem CID 118040323) has the molecular formula C25H46OS2 and a molecular weight of 426.78 g/mol. Its IUPAC name is thiane;3,7,11-trimethyldodeca-2,6,10-trien-1-ol.

Molecular Properties

Compound Namethiane;3,7,11-trimethyldodeca-2,6,10-trien-1-ol
PubChem CID118040323
Molecular FormulaC25H46OS2
Molecular Weight426.78 g/mol
Exact Mass426.30
IUPAC Namethiane;3,7,11-trimethyldodeca-2,6,10-trien-1-ol
SMILESC1CCSCC1.C1CCSCC1.CC(C)=CCCC(C)=CCCC(C)=CCO
InChIInChI=1S/C15H26O.2C5H10S/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16;2*1-2-4-6-5-3-1/h7,9,11,16H,5-6,8,10,12H2,1-4H3;2*1-5H2
InChIKeySKMPJUNOPQKUPI-UHFFFAOYSA-N
XLogP8.20
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.78
LogP ≤ 58.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of thiane;3,7,11-trimethyldodeca-2,6,10-trien-1-ol?
The IUPAC name of thiane;3,7,11-trimethyldodeca-2,6,10-trien-1-ol (CID 118040323) is thiane;3,7,11-trimethyldodeca-2,6,10-trien-1-ol.
What is the SMILES notation for thiane;3,7,11-trimethyldodeca-2,6,10-trien-1-ol?
The canonical SMILES for thiane;3,7,11-trimethyldodeca-2,6,10-trien-1-ol is C1CCSCC1.C1CCSCC1.CC(C)=CCCC(C)=CCCC(C)=CCO.
What is the InChIKey of thiane;3,7,11-trimethyldodeca-2,6,10-trien-1-ol?
The InChIKey is SKMPJUNOPQKUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O.2C5H10S/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16;2*1-2-4-6-5-3-1/h7,9,11,16H,5-6,8,10,12H2,1-4H3;2*1-5H2.
What are the key properties of thiane;3,7,11-trimethyldodeca-2,6,10-trien-1-ol?
thiane;3,7,11-trimethyldodeca-2,6,10-trien-1-ol has a molecular weight of 426.78 g/mol, XLogP of 8.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for thiane;3,7,11-trimethyldodeca-2,6,10-trien-1-ol is sourced from PubChem (CID 118040323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).