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

C7H5F3OS — CID 151027861

IUPAC5-sulfinyl-2-(trifluoromethyl)cyclohexa-1,3-diene
SMILESO=S=C1C=CC(C(F)(F)F)=CC1
InChIInChI=1S/C7H5F3OS/c8-7(9,10)5-1-3-6(12-11)4-2-5/h1-3H,4H2
InChIKeyLZKSQMPQERAZMG-UHFFFAOYSA-N
MW194.18 g/mol
LogP1.82
Rot. Bonds

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

5-sulfinyl-2-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 151027861) has the molecular formula C7H5F3OS and a molecular weight of 194.18 g/mol. Its IUPAC name is 5-sulfinyl-2-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-sulfinyl-2-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID151027861
Molecular FormulaC7H5F3OS
Molecular Weight194.18 g/mol
Exact Mass194.00
IUPAC Name5-sulfinyl-2-(trifluoromethyl)cyclohexa-1,3-diene
SMILESO=S=C1C=CC(C(F)(F)F)=CC1
InChIInChI=1S/C7H5F3OS/c8-7(9,10)5-1-3-6(12-11)4-2-5/h1-3H,4H2
InChIKeyLZKSQMPQERAZMG-UHFFFAOYSA-N
XLogP1.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.18
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-sulfinyl-2-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 5-sulfinyl-2-(trifluoromethyl)cyclohexa-1,3-diene (CID 151027861) is 5-sulfinyl-2-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 5-sulfinyl-2-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 5-sulfinyl-2-(trifluoromethyl)cyclohexa-1,3-diene is O=S=C1C=CC(C(F)(F)F)=CC1.
What is the InChIKey of 5-sulfinyl-2-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is LZKSQMPQERAZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3OS/c8-7(9,10)5-1-3-6(12-11)4-2-5/h1-3H,4H2.
What are the key properties of 5-sulfinyl-2-(trifluoromethyl)cyclohexa-1,3-diene?
5-sulfinyl-2-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 194.18 g/mol, XLogP of 1.82, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-sulfinyl-2-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 151027861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).