2-methyl-3-(trifluoromethylsulfanyl)undec-1-ene

C13H23F3S — CID 102296494

IUPAC2-methyl-3-(trifluoromethylsulfanyl)undec-1-ene
SMILESC=C(C)C(CCCCCCCC)SC(F)(F)F
InChIInChI=1S/C13H23F3S/c1-4-5-6-7-8-9-10-12(11(2)3)17-13(14,15)16/h12H,2,4-10H2,1,3H3
InChIKeyIXIJGGIVRAXJFW-UHFFFAOYSA-N
MW268.39 g/mol
LogP5.93
Rot. Bonds9

About 2-methyl-3-(trifluoromethylsulfanyl)undec-1-ene

2-methyl-3-(trifluoromethylsulfanyl)undec-1-ene (PubChem CID 102296494) has the molecular formula C13H23F3S and a molecular weight of 268.39 g/mol. Its IUPAC name is 2-methyl-3-(trifluoromethylsulfanyl)undec-1-ene.

Molecular Properties

Compound Name2-methyl-3-(trifluoromethylsulfanyl)undec-1-ene
PubChem CID102296494
Molecular FormulaC13H23F3S
Molecular Weight268.39 g/mol
Exact Mass268.15
IUPAC Name2-methyl-3-(trifluoromethylsulfanyl)undec-1-ene
SMILESC=C(C)C(CCCCCCCC)SC(F)(F)F
InChIInChI=1S/C13H23F3S/c1-4-5-6-7-8-9-10-12(11(2)3)17-13(14,15)16/h12H,2,4-10H2,1,3H3
InChIKeyIXIJGGIVRAXJFW-UHFFFAOYSA-N
XLogP5.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.39
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(trifluoromethylsulfanyl)undec-1-ene?
The IUPAC name of 2-methyl-3-(trifluoromethylsulfanyl)undec-1-ene (CID 102296494) is 2-methyl-3-(trifluoromethylsulfanyl)undec-1-ene.
What is the SMILES notation for 2-methyl-3-(trifluoromethylsulfanyl)undec-1-ene?
The canonical SMILES for 2-methyl-3-(trifluoromethylsulfanyl)undec-1-ene is C=C(C)C(CCCCCCCC)SC(F)(F)F.
What is the InChIKey of 2-methyl-3-(trifluoromethylsulfanyl)undec-1-ene?
The InChIKey is IXIJGGIVRAXJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3S/c1-4-5-6-7-8-9-10-12(11(2)3)17-13(14,15)16/h12H,2,4-10H2,1,3H3.
What are the key properties of 2-methyl-3-(trifluoromethylsulfanyl)undec-1-ene?
2-methyl-3-(trifluoromethylsulfanyl)undec-1-ene has a molecular weight of 268.39 g/mol, XLogP of 5.93, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(trifluoromethylsulfanyl)undec-1-ene is sourced from PubChem (CID 102296494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).