6-methyl-4-(trifluoromethoxy)cyclohexa-1,3-diene-1-thiol

C8H9F3OS — CID 142053271

IUPAC6-methyl-4-(trifluoromethoxy)cyclohexa-1,3-diene-1-thiol
SMILESCC1CC(OC(F)(F)F)=CC=C1S
InChIInChI=1S/C8H9F3OS/c1-5-4-6(2-3-7(5)13)12-8(9,10)11/h2-3,5,13H,4H2,1H3
InChIKeyQFCOPAQSZLCQNJ-UHFFFAOYSA-N
MW210.22 g/mol
LogP3.26
Rot. Bonds1

About 6-methyl-4-(trifluoromethoxy)cyclohexa-1,3-diene-1-thiol

6-methyl-4-(trifluoromethoxy)cyclohexa-1,3-diene-1-thiol (PubChem CID 142053271) has the molecular formula C8H9F3OS and a molecular weight of 210.22 g/mol. Its IUPAC name is 6-methyl-4-(trifluoromethoxy)cyclohexa-1,3-diene-1-thiol.

Molecular Properties

Compound Name6-methyl-4-(trifluoromethoxy)cyclohexa-1,3-diene-1-thiol
PubChem CID142053271
Molecular FormulaC8H9F3OS
Molecular Weight210.22 g/mol
Exact Mass210.03
IUPAC Name6-methyl-4-(trifluoromethoxy)cyclohexa-1,3-diene-1-thiol
SMILESCC1CC(OC(F)(F)F)=CC=C1S
InChIInChI=1S/C8H9F3OS/c1-5-4-6(2-3-7(5)13)12-8(9,10)11/h2-3,5,13H,4H2,1H3
InChIKeyQFCOPAQSZLCQNJ-UHFFFAOYSA-N
XLogP3.26
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.22
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-methyl-4-(trifluoromethoxy)cyclohexa-1,3-diene-1-thiol?
The IUPAC name of 6-methyl-4-(trifluoromethoxy)cyclohexa-1,3-diene-1-thiol (CID 142053271) is 6-methyl-4-(trifluoromethoxy)cyclohexa-1,3-diene-1-thiol.
What is the SMILES notation for 6-methyl-4-(trifluoromethoxy)cyclohexa-1,3-diene-1-thiol?
The canonical SMILES for 6-methyl-4-(trifluoromethoxy)cyclohexa-1,3-diene-1-thiol is CC1CC(OC(F)(F)F)=CC=C1S.
What is the InChIKey of 6-methyl-4-(trifluoromethoxy)cyclohexa-1,3-diene-1-thiol?
The InChIKey is QFCOPAQSZLCQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3OS/c1-5-4-6(2-3-7(5)13)12-8(9,10)11/h2-3,5,13H,4H2,1H3.
What are the key properties of 6-methyl-4-(trifluoromethoxy)cyclohexa-1,3-diene-1-thiol?
6-methyl-4-(trifluoromethoxy)cyclohexa-1,3-diene-1-thiol has a molecular weight of 210.22 g/mol, XLogP of 3.26, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-(trifluoromethoxy)cyclohexa-1,3-diene-1-thiol is sourced from PubChem (CID 142053271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).