3-(3,7-dimethyloct-6-enylsulfanyl)-1,1,1-trifluoropropan-2-one

C13H21F3OS — CID 57026972

IUPAC3-(3,7-dimethyloct-6-enylsulfanyl)-1,1,1-trifluoropropan-2-one
SMILESCC(C)=CCCC(C)CCSCC(=O)C(F)(F)F
InChIInChI=1S/C13H21F3OS/c1-10(2)5-4-6-11(3)7-8-18-9-12(17)13(14,15)16/h5,11H,4,6-9H2,1-3H3
InChIKeyBPUJYSBIXUTRRS-UHFFFAOYSA-N
MW282.37 g/mol
LogP4.62
Rot. Bonds8

About 3-(3,7-dimethyloct-6-enylsulfanyl)-1,1,1-trifluoropropan-2-one

3-(3,7-dimethyloct-6-enylsulfanyl)-1,1,1-trifluoropropan-2-one (PubChem CID 57026972) has the molecular formula C13H21F3OS and a molecular weight of 282.37 g/mol. Its IUPAC name is 3-(3,7-dimethyloct-6-enylsulfanyl)-1,1,1-trifluoropropan-2-one.

Molecular Properties

Compound Name3-(3,7-dimethyloct-6-enylsulfanyl)-1,1,1-trifluoropropan-2-one
PubChem CID57026972
Molecular FormulaC13H21F3OS
Molecular Weight282.37 g/mol
Exact Mass282.13
IUPAC Name3-(3,7-dimethyloct-6-enylsulfanyl)-1,1,1-trifluoropropan-2-one
SMILESCC(C)=CCCC(C)CCSCC(=O)C(F)(F)F
InChIInChI=1S/C13H21F3OS/c1-10(2)5-4-6-11(3)7-8-18-9-12(17)13(14,15)16/h5,11H,4,6-9H2,1-3H3
InChIKeyBPUJYSBIXUTRRS-UHFFFAOYSA-N
XLogP4.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-(3,7-dimethyloct-6-enylsulfanyl)-1,1,1-trifluoropropan-2-one?
The IUPAC name of 3-(3,7-dimethyloct-6-enylsulfanyl)-1,1,1-trifluoropropan-2-one (CID 57026972) is 3-(3,7-dimethyloct-6-enylsulfanyl)-1,1,1-trifluoropropan-2-one.
What is the SMILES notation for 3-(3,7-dimethyloct-6-enylsulfanyl)-1,1,1-trifluoropropan-2-one?
The canonical SMILES for 3-(3,7-dimethyloct-6-enylsulfanyl)-1,1,1-trifluoropropan-2-one is CC(C)=CCCC(C)CCSCC(=O)C(F)(F)F.
What is the InChIKey of 3-(3,7-dimethyloct-6-enylsulfanyl)-1,1,1-trifluoropropan-2-one?
The InChIKey is BPUJYSBIXUTRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3OS/c1-10(2)5-4-6-11(3)7-8-18-9-12(17)13(14,15)16/h5,11H,4,6-9H2,1-3H3.
What are the key properties of 3-(3,7-dimethyloct-6-enylsulfanyl)-1,1,1-trifluoropropan-2-one?
3-(3,7-dimethyloct-6-enylsulfanyl)-1,1,1-trifluoropropan-2-one has a molecular weight of 282.37 g/mol, XLogP of 4.62, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,7-dimethyloct-6-enylsulfanyl)-1,1,1-trifluoropropan-2-one is sourced from PubChem (CID 57026972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).