2,4-dichloro-1-methyl-5-(2,2,2-trifluoroethylsulfanyl)cyclohexa-1,3-diene

C9H9Cl2F3S — CID 134569885

IUPAC2,4-dichloro-1-methyl-5-(2,2,2-trifluoroethylsulfanyl)cyclohexa-1,3-diene
SMILESCC1=C(Cl)C=C(Cl)C(SCC(F)(F)F)C1
InChIInChI=1S/C9H9Cl2F3S/c1-5-2-8(7(11)3-6(5)10)15-4-9(12,13)14/h3,8H,2,4H2,1H3
InChIKeySJNDVXIRNOAURU-UHFFFAOYSA-N
MW277.14 g/mol
LogP4.69
Rot. Bonds2

About 2,4-dichloro-1-methyl-5-(2,2,2-trifluoroethylsulfanyl)cyclohexa-1,3-diene

2,4-dichloro-1-methyl-5-(2,2,2-trifluoroethylsulfanyl)cyclohexa-1,3-diene (PubChem CID 134569885) has the molecular formula C9H9Cl2F3S and a molecular weight of 277.14 g/mol. Its IUPAC name is 2,4-dichloro-1-methyl-5-(2,2,2-trifluoroethylsulfanyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2,4-dichloro-1-methyl-5-(2,2,2-trifluoroethylsulfanyl)cyclohexa-1,3-diene
PubChem CID134569885
Molecular FormulaC9H9Cl2F3S
Molecular Weight277.14 g/mol
Exact Mass275.98
IUPAC Name2,4-dichloro-1-methyl-5-(2,2,2-trifluoroethylsulfanyl)cyclohexa-1,3-diene
SMILESCC1=C(Cl)C=C(Cl)C(SCC(F)(F)F)C1
InChIInChI=1S/C9H9Cl2F3S/c1-5-2-8(7(11)3-6(5)10)15-4-9(12,13)14/h3,8H,2,4H2,1H3
InChIKeySJNDVXIRNOAURU-UHFFFAOYSA-N
XLogP4.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.14
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2,4-dichloro-1-methyl-5-(2,2,2-trifluoroethylsulfanyl)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 2,4-dichloro-1-methyl-5-(2,2,2-trifluoroethylsulfanyl)cyclohexa-1,3-diene?
The IUPAC name of 2,4-dichloro-1-methyl-5-(2,2,2-trifluoroethylsulfanyl)cyclohexa-1,3-diene (CID 134569885) is 2,4-dichloro-1-methyl-5-(2,2,2-trifluoroethylsulfanyl)cyclohexa-1,3-diene.
What is the SMILES notation for 2,4-dichloro-1-methyl-5-(2,2,2-trifluoroethylsulfanyl)cyclohexa-1,3-diene?
The canonical SMILES for 2,4-dichloro-1-methyl-5-(2,2,2-trifluoroethylsulfanyl)cyclohexa-1,3-diene is CC1=C(Cl)C=C(Cl)C(SCC(F)(F)F)C1.
What is the InChIKey of 2,4-dichloro-1-methyl-5-(2,2,2-trifluoroethylsulfanyl)cyclohexa-1,3-diene?
The InChIKey is SJNDVXIRNOAURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl2F3S/c1-5-2-8(7(11)3-6(5)10)15-4-9(12,13)14/h3,8H,2,4H2,1H3.
What are the key properties of 2,4-dichloro-1-methyl-5-(2,2,2-trifluoroethylsulfanyl)cyclohexa-1,3-diene?
2,4-dichloro-1-methyl-5-(2,2,2-trifluoroethylsulfanyl)cyclohexa-1,3-diene has a molecular weight of 277.14 g/mol, XLogP of 4.69, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-1-methyl-5-(2,2,2-trifluoroethylsulfanyl)cyclohexa-1,3-diene is sourced from PubChem (CID 134569885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).