5-methylsulfanyl-2-(trifluoromethyl)cyclohexa-1,3-diene

C8H9F3S — CID 162596548

IUPAC5-methylsulfanyl-2-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCSC1C=CC(C(F)(F)F)=CC1
InChIInChI=1S/C8H9F3S/c1-12-7-4-2-6(3-5-7)8(9,10)11/h2-4,7H,5H2,1H3
InChIKeyXNEMQJZOEVYWOF-UHFFFAOYSA-N
MW194.22 g/mol
LogP3.17
Rot. Bonds1

About 5-methylsulfanyl-2-(trifluoromethyl)cyclohexa-1,3-diene

5-methylsulfanyl-2-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 162596548) has the molecular formula C8H9F3S and a molecular weight of 194.22 g/mol. Its IUPAC name is 5-methylsulfanyl-2-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-methylsulfanyl-2-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID162596548
Molecular FormulaC8H9F3S
Molecular Weight194.22 g/mol
Exact Mass194.04
IUPAC Name5-methylsulfanyl-2-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCSC1C=CC(C(F)(F)F)=CC1
InChIInChI=1S/C8H9F3S/c1-12-7-4-2-6(3-5-7)8(9,10)11/h2-4,7H,5H2,1H3
InChIKeyXNEMQJZOEVYWOF-UHFFFAOYSA-N
XLogP3.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.22
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 5-methylsulfanyl-2-(trifluoromethyl)cyclohexa-1,3-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Dilithium;1-methanidylsulfanyl-2-(trifluoromethyl)benzene-3-ide
CID 134857860
5-[2-(Trifluoromethylsulfanyl)ethylidene]cyclopenta-1,3-diene
CID 166441103
1-Methylsulfanyl-4-(trifluoromethyl)cyclohexa-1,3-diene
CID 20080613
6-butyl-4-(trifluoromethyl)-2H-thiopyran
CID 22712813
4-Butyl-1-(trifluoromethyl)thiopyran
CID 57052384
2-Fluoro-5-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,3-diene
CID 68058112
2-Propan-2-yl-5-(trifluoromethylsulfanyl)cyclohexa-1,3-diene
CID 69090788
5-Methyl-2-(trifluoromethylsulfanyl)cyclohexa-1,3-diene
CID 88986577
6-fluoro-3-methyl-5-methylidene-6H-1-benzothiophene
CID 89233565
10-Fluoro-4,7-dimethyl-5lambda6-thiaspiro[4.5]deca-1(5),3,5(10),6,8-pentaene
CID 90896513
5-ethyl-2-fluoro-1-[(Z)-hex-4-en-3-ylidene]-1-methylthiopyran
CID 91181752
1-Propylsulfanyl-3-(trifluoromethyl)pent-2-ene
CID 91339078

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-2-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 5-methylsulfanyl-2-(trifluoromethyl)cyclohexa-1,3-diene (CID 162596548) is 5-methylsulfanyl-2-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 5-methylsulfanyl-2-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 5-methylsulfanyl-2-(trifluoromethyl)cyclohexa-1,3-diene is CSC1C=CC(C(F)(F)F)=CC1.
What is the InChIKey of 5-methylsulfanyl-2-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is XNEMQJZOEVYWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3S/c1-12-7-4-2-6(3-5-7)8(9,10)11/h2-4,7H,5H2,1H3.
What are the key properties of 5-methylsulfanyl-2-(trifluoromethyl)cyclohexa-1,3-diene?
5-methylsulfanyl-2-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 194.22 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-2-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 162596548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).