2-propan-2-yl-5-(trifluoromethylsulfanyl)cyclohexa-1,3-diene

C10H13F3S — CID 69090788

IUPAC2-propan-2-yl-5-(trifluoromethylsulfanyl)cyclohexa-1,3-diene
SMILESCC(C)C1=CCC(SC(F)(F)F)C=C1
InChIInChI=1S/C10H13F3S/c1-7(2)8-3-5-9(6-4-8)14-10(11,12)13/h3-5,7,9H,6H2,1-2H3
InChIKeyOUTFGJRBPQDYBK-UHFFFAOYSA-N
MW222.27 g/mol
LogP4.15
Rot. Bonds2

About 2-propan-2-yl-5-(trifluoromethylsulfanyl)cyclohexa-1,3-diene

2-propan-2-yl-5-(trifluoromethylsulfanyl)cyclohexa-1,3-diene (PubChem CID 69090788) has the molecular formula C10H13F3S and a molecular weight of 222.27 g/mol. Its IUPAC name is 2-propan-2-yl-5-(trifluoromethylsulfanyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-propan-2-yl-5-(trifluoromethylsulfanyl)cyclohexa-1,3-diene
PubChem CID69090788
Molecular FormulaC10H13F3S
Molecular Weight222.27 g/mol
Exact Mass222.07
IUPAC Name2-propan-2-yl-5-(trifluoromethylsulfanyl)cyclohexa-1,3-diene
SMILESCC(C)C1=CCC(SC(F)(F)F)C=C1
InChIInChI=1S/C10H13F3S/c1-7(2)8-3-5-9(6-4-8)14-10(11,12)13/h3-5,7,9H,6H2,1-2H3
InChIKeyOUTFGJRBPQDYBK-UHFFFAOYSA-N
XLogP4.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-Methylsulfanyl-4-(trifluoromethyl)cyclohexa-1,3-diene
CID 20080613
6-butyl-4-(trifluoromethyl)-2H-thiopyran
CID 22712813
4-(Trifluoromethyl)-2,3,3a,7a-tetrahydro-1-benzothiophene
CID 54355041
2-Fluoro-5-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,3-diene
CID 68058112
5-Methyl-2-(trifluoromethylsulfanyl)cyclohexa-1,3-diene
CID 88986577
2-Ethyl-3-methyl-5-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]sulfanylcyclohexa-1,3-diene
CID 89749970
7,7-Difluoro-6-methylidene-5-methylsulfanylocta-1,4-diene
CID 123169330
1-(Fluoromethylsulfanyl)-6-methylcyclohexa-1,3-diene
CID 123280775
6-(2-Methylbut-1-enylsulfanyl)-5-methylidene-3-(trifluoromethyl)hepta-1,3,6-triene
CID 123359278
3,5-dimethyl-2-[4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-4H-thiopyran
CID 123796387
5-Fluoro-6-methyl-3a,4-dihydro-1-benzothiophene
CID 123954887
6-Fluoro-5-methyl-5-methylsulfanylcyclohexa-1,3-diene
CID 123972244

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-5-(trifluoromethylsulfanyl)cyclohexa-1,3-diene?
The IUPAC name of 2-propan-2-yl-5-(trifluoromethylsulfanyl)cyclohexa-1,3-diene (CID 69090788) is 2-propan-2-yl-5-(trifluoromethylsulfanyl)cyclohexa-1,3-diene.
What is the SMILES notation for 2-propan-2-yl-5-(trifluoromethylsulfanyl)cyclohexa-1,3-diene?
The canonical SMILES for 2-propan-2-yl-5-(trifluoromethylsulfanyl)cyclohexa-1,3-diene is CC(C)C1=CCC(SC(F)(F)F)C=C1.
What is the InChIKey of 2-propan-2-yl-5-(trifluoromethylsulfanyl)cyclohexa-1,3-diene?
The InChIKey is OUTFGJRBPQDYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3S/c1-7(2)8-3-5-9(6-4-8)14-10(11,12)13/h3-5,7,9H,6H2,1-2H3.
What are the key properties of 2-propan-2-yl-5-(trifluoromethylsulfanyl)cyclohexa-1,3-diene?
2-propan-2-yl-5-(trifluoromethylsulfanyl)cyclohexa-1,3-diene has a molecular weight of 222.27 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-5-(trifluoromethylsulfanyl)cyclohexa-1,3-diene is sourced from PubChem (CID 69090788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).