1-methylsulfanyl-4-(trifluoromethoxy)cyclohexa-1,3-diene

C8H9F3OS — CID 142053021

IUPAC1-methylsulfanyl-4-(trifluoromethoxy)cyclohexa-1,3-diene
SMILESCSC1=CC=C(OC(F)(F)F)CC1
InChIInChI=1S/C8H9F3OS/c1-13-7-4-2-6(3-5-7)12-8(9,10)11/h2,4H,3,5H2,1H3
InChIKeyHRSCBXUNJFPYAZ-UHFFFAOYSA-N
MW210.22 g/mol
LogP3.45
Rot. Bonds2

About 1-methylsulfanyl-4-(trifluoromethoxy)cyclohexa-1,3-diene

1-methylsulfanyl-4-(trifluoromethoxy)cyclohexa-1,3-diene (PubChem CID 142053021) has the molecular formula C8H9F3OS and a molecular weight of 210.22 g/mol. Its IUPAC name is 1-methylsulfanyl-4-(trifluoromethoxy)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-methylsulfanyl-4-(trifluoromethoxy)cyclohexa-1,3-diene
PubChem CID142053021
Molecular FormulaC8H9F3OS
Molecular Weight210.22 g/mol
Exact Mass210.03
IUPAC Name1-methylsulfanyl-4-(trifluoromethoxy)cyclohexa-1,3-diene
SMILESCSC1=CC=C(OC(F)(F)F)CC1
InChIInChI=1S/C8H9F3OS/c1-13-7-4-2-6(3-5-7)12-8(9,10)11/h2,4H,3,5H2,1H3
InChIKeyHRSCBXUNJFPYAZ-UHFFFAOYSA-N
XLogP3.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.22
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-methylsulfanyl-4-(trifluoromethoxy)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

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfanyl-4-(trifluoromethoxy)cyclohexa-1,3-diene?
The IUPAC name of 1-methylsulfanyl-4-(trifluoromethoxy)cyclohexa-1,3-diene (CID 142053021) is 1-methylsulfanyl-4-(trifluoromethoxy)cyclohexa-1,3-diene.
What is the SMILES notation for 1-methylsulfanyl-4-(trifluoromethoxy)cyclohexa-1,3-diene?
The canonical SMILES for 1-methylsulfanyl-4-(trifluoromethoxy)cyclohexa-1,3-diene is CSC1=CC=C(OC(F)(F)F)CC1.
What is the InChIKey of 1-methylsulfanyl-4-(trifluoromethoxy)cyclohexa-1,3-diene?
The InChIKey is HRSCBXUNJFPYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3OS/c1-13-7-4-2-6(3-5-7)12-8(9,10)11/h2,4H,3,5H2,1H3.
What are the key properties of 1-methylsulfanyl-4-(trifluoromethoxy)cyclohexa-1,3-diene?
1-methylsulfanyl-4-(trifluoromethoxy)cyclohexa-1,3-diene has a molecular weight of 210.22 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanyl-4-(trifluoromethoxy)cyclohexa-1,3-diene is sourced from PubChem (CID 142053021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).