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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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).