5-methyl-6-methylsulfanyl-1-(trifluoromethyl)cyclohexa-1,3-diene

C9H11F3S — CID 173055862

IUPAC5-methyl-6-methylsulfanyl-1-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCSC1C(C(F)(F)F)=CC=CC1C
InChIInChI=1S/C9H11F3S/c1-6-4-3-5-7(8(6)13-2)9(10,11)12/h3-6,8H,1-2H3
InChIKeyCQQYFCYROINNDK-UHFFFAOYSA-N
MW208.25 g/mol
LogP3.41
Rot. Bonds1

About 5-methyl-6-methylsulfanyl-1-(trifluoromethyl)cyclohexa-1,3-diene

5-methyl-6-methylsulfanyl-1-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 173055862) has the molecular formula C9H11F3S and a molecular weight of 208.25 g/mol. Its IUPAC name is 5-methyl-6-methylsulfanyl-1-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-methyl-6-methylsulfanyl-1-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID173055862
Molecular FormulaC9H11F3S
Molecular Weight208.25 g/mol
Exact Mass208.05
IUPAC Name5-methyl-6-methylsulfanyl-1-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCSC1C(C(F)(F)F)=CC=CC1C
InChIInChI=1S/C9H11F3S/c1-6-4-3-5-7(8(6)13-2)9(10,11)12/h3-6,8H,1-2H3
InChIKeyCQQYFCYROINNDK-UHFFFAOYSA-N
XLogP3.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.25
LogP ≤ 53.41
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-Propan-2-yl-5-(trifluoromethylsulfanyl)cyclohexa-1,3-diene
CID 69090788
5-Methyl-2-(trifluoromethylsulfanyl)cyclohexa-1,3-diene
CID 88986577
(E)-3-fluoro-7-methyl-5-methylidene-8-prop-2-enylsulfanyloct-3-ene
CID 89247481
2-Ethyl-3-methyl-5-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]sulfanylcyclohexa-1,3-diene
CID 89749970
3-[3-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2H-thiete
CID 89791542
7,7-Difluoro-6-methylidene-5-methylsulfanylocta-1,4-diene
CID 123169330
1-(Fluoromethylsulfanyl)-6-methylcyclohexa-1,3-diene
CID 123280775
3,5-dimethyl-2-[4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-4H-thiopyran
CID 123796387
3,5-Difluoro-2-methyl-1-(2-methyl-3-methylsulfanylpropyl)cyclohexa-1,3-diene
CID 123848012

Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-methylsulfanyl-1-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 5-methyl-6-methylsulfanyl-1-(trifluoromethyl)cyclohexa-1,3-diene (CID 173055862) is 5-methyl-6-methylsulfanyl-1-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 5-methyl-6-methylsulfanyl-1-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 5-methyl-6-methylsulfanyl-1-(trifluoromethyl)cyclohexa-1,3-diene is CSC1C(C(F)(F)F)=CC=CC1C.
What is the InChIKey of 5-methyl-6-methylsulfanyl-1-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is CQQYFCYROINNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3S/c1-6-4-3-5-7(8(6)13-2)9(10,11)12/h3-6,8H,1-2H3.
What are the key properties of 5-methyl-6-methylsulfanyl-1-(trifluoromethyl)cyclohexa-1,3-diene?
5-methyl-6-methylsulfanyl-1-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 208.25 g/mol, XLogP of 3.41, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-methylsulfanyl-1-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 173055862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).