6-methylidene-4-(trifluoromethyl)cyclohexa-1,3-diene-1-thiol

C8H7F3S — CID 162551911

IUPAC6-methylidene-4-(trifluoromethyl)cyclohexa-1,3-diene-1-thiol
SMILESC=C1CC(C(F)(F)F)=CC=C1S
InChIInChI=1S/C8H7F3S/c1-5-4-6(8(9,10)11)2-3-7(5)12/h2-3,12H,1,4H2
InChIKeyVXMZZCLFIPYWDD-UHFFFAOYSA-N
MW192.21 g/mol
LogP3.25
Rot. Bonds

About 6-methylidene-4-(trifluoromethyl)cyclohexa-1,3-diene-1-thiol

6-methylidene-4-(trifluoromethyl)cyclohexa-1,3-diene-1-thiol (PubChem CID 162551911) has the molecular formula C8H7F3S and a molecular weight of 192.21 g/mol. Its IUPAC name is 6-methylidene-4-(trifluoromethyl)cyclohexa-1,3-diene-1-thiol.

Molecular Properties

Compound Name6-methylidene-4-(trifluoromethyl)cyclohexa-1,3-diene-1-thiol
PubChem CID162551911
Molecular FormulaC8H7F3S
Molecular Weight192.21 g/mol
Exact Mass192.02
IUPAC Name6-methylidene-4-(trifluoromethyl)cyclohexa-1,3-diene-1-thiol
SMILESC=C1CC(C(F)(F)F)=CC=C1S
InChIInChI=1S/C8H7F3S/c1-5-4-6(8(9,10)11)2-3-7(5)12/h2-3,12H,1,4H2
InChIKeyVXMZZCLFIPYWDD-UHFFFAOYSA-N
XLogP3.25
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methylidene-4-(trifluoromethyl)cyclohexa-1,3-diene-1-thiol?
The IUPAC name of 6-methylidene-4-(trifluoromethyl)cyclohexa-1,3-diene-1-thiol (CID 162551911) is 6-methylidene-4-(trifluoromethyl)cyclohexa-1,3-diene-1-thiol.
What is the SMILES notation for 6-methylidene-4-(trifluoromethyl)cyclohexa-1,3-diene-1-thiol?
The canonical SMILES for 6-methylidene-4-(trifluoromethyl)cyclohexa-1,3-diene-1-thiol is C=C1CC(C(F)(F)F)=CC=C1S.
What is the InChIKey of 6-methylidene-4-(trifluoromethyl)cyclohexa-1,3-diene-1-thiol?
The InChIKey is VXMZZCLFIPYWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3S/c1-5-4-6(8(9,10)11)2-3-7(5)12/h2-3,12H,1,4H2.
What are the key properties of 6-methylidene-4-(trifluoromethyl)cyclohexa-1,3-diene-1-thiol?
6-methylidene-4-(trifluoromethyl)cyclohexa-1,3-diene-1-thiol has a molecular weight of 192.21 g/mol, XLogP of 3.25, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylidene-4-(trifluoromethyl)cyclohexa-1,3-diene-1-thiol is sourced from PubChem (CID 162551911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).