1-(difluoromethylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene

C16H26F2S — CID 123300906

IUPAC1-(difluoromethylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene
SMILESCC(C)=CCCC(C)=CCCC(C)=CCSC(F)F
InChIInChI=1S/C16H26F2S/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-19-16(17)18/h7,9,11,16H,5-6,8,10,12H2,1-4H3
InChIKeyFILMKWVLMFABEW-UHFFFAOYSA-N
MW288.45 g/mol
LogP6.36
Rot. Bonds9

About 1-(difluoromethylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene

1-(difluoromethylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene (PubChem CID 123300906) has the molecular formula C16H26F2S and a molecular weight of 288.45 g/mol. Its IUPAC name is 1-(difluoromethylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene.

Molecular Properties

Compound Name1-(difluoromethylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene
PubChem CID123300906
Molecular FormulaC16H26F2S
Molecular Weight288.45 g/mol
Exact Mass288.17
IUPAC Name1-(difluoromethylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene
SMILESCC(C)=CCCC(C)=CCCC(C)=CCSC(F)F
InChIInChI=1S/C16H26F2S/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-19-16(17)18/h7,9,11,16H,5-6,8,10,12H2,1-4H3
InChIKeyFILMKWVLMFABEW-UHFFFAOYSA-N
XLogP6.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.45
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-(difluoromethylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene?
The IUPAC name of 1-(difluoromethylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene (CID 123300906) is 1-(difluoromethylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene.
What is the SMILES notation for 1-(difluoromethylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene?
The canonical SMILES for 1-(difluoromethylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene is CC(C)=CCCC(C)=CCCC(C)=CCSC(F)F.
What is the InChIKey of 1-(difluoromethylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene?
The InChIKey is FILMKWVLMFABEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F2S/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-19-16(17)18/h7,9,11,16H,5-6,8,10,12H2,1-4H3.
What are the key properties of 1-(difluoromethylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene?
1-(difluoromethylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene has a molecular weight of 288.45 g/mol, XLogP of 6.36, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene is sourced from PubChem (CID 123300906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).