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

C8H7F5S — CID 173206959

IUPAC1,2-difluoro-5-methylsulfanyl-3-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCSC1C=C(C(F)(F)F)C(F)=C(F)C1
InChIInChI=1S/C8H7F5S/c1-14-4-2-5(8(11,12)13)7(10)6(9)3-4/h2,4H,3H2,1H3
InChIKeyVTLIBYLHNKAPDP-UHFFFAOYSA-N
MW230.20 g/mol
LogP3.76
Rot. Bonds1

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

1,2-difluoro-5-methylsulfanyl-3-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 173206959) has the molecular formula C8H7F5S and a molecular weight of 230.20 g/mol. Its IUPAC name is 1,2-difluoro-5-methylsulfanyl-3-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1,2-difluoro-5-methylsulfanyl-3-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID173206959
Molecular FormulaC8H7F5S
Molecular Weight230.20 g/mol
Exact Mass230.02
IUPAC Name1,2-difluoro-5-methylsulfanyl-3-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCSC1C=C(C(F)(F)F)C(F)=C(F)C1
InChIInChI=1S/C8H7F5S/c1-14-4-2-5(8(11,12)13)7(10)6(9)3-4/h2,4H,3H2,1H3
InChIKeyVTLIBYLHNKAPDP-UHFFFAOYSA-N
XLogP3.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.20
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-5-methylsulfanyl-3-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 1,2-difluoro-5-methylsulfanyl-3-(trifluoromethyl)cyclohexa-1,3-diene (CID 173206959) is 1,2-difluoro-5-methylsulfanyl-3-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 1,2-difluoro-5-methylsulfanyl-3-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 1,2-difluoro-5-methylsulfanyl-3-(trifluoromethyl)cyclohexa-1,3-diene is CSC1C=C(C(F)(F)F)C(F)=C(F)C1.
What is the InChIKey of 1,2-difluoro-5-methylsulfanyl-3-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is VTLIBYLHNKAPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F5S/c1-14-4-2-5(8(11,12)13)7(10)6(9)3-4/h2,4H,3H2,1H3.
What are the key properties of 1,2-difluoro-5-methylsulfanyl-3-(trifluoromethyl)cyclohexa-1,3-diene?
1,2-difluoro-5-methylsulfanyl-3-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 230.20 g/mol, XLogP of 3.76, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-5-methylsulfanyl-3-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 173206959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).