1-fluoro-5-methoxy-6-methylcyclohexa-2,4-diene-1-thiol

C8H11FOS — CID 88814724

IUPAC1-fluoro-5-methoxy-6-methylcyclohexa-2,4-diene-1-thiol
SMILESCOC1=CC=CC(F)(S)C1C
InChIInChI=1S/C8H11FOS/c1-6-7(10-2)4-3-5-8(6,9)11/h3-6,11H,1-2H3
InChIKeyJJTJGURKHQUSKN-UHFFFAOYSA-N
MW174.24 g/mol
LogP2.32
Rot. Bonds1

About 1-fluoro-5-methoxy-6-methylcyclohexa-2,4-diene-1-thiol

1-fluoro-5-methoxy-6-methylcyclohexa-2,4-diene-1-thiol (PubChem CID 88814724) has the molecular formula C8H11FOS and a molecular weight of 174.24 g/mol. Its IUPAC name is 1-fluoro-5-methoxy-6-methylcyclohexa-2,4-diene-1-thiol.

Molecular Properties

Compound Name1-fluoro-5-methoxy-6-methylcyclohexa-2,4-diene-1-thiol
PubChem CID88814724
Molecular FormulaC8H11FOS
Molecular Weight174.24 g/mol
Exact Mass174.05
IUPAC Name1-fluoro-5-methoxy-6-methylcyclohexa-2,4-diene-1-thiol
SMILESCOC1=CC=CC(F)(S)C1C
InChIInChI=1S/C8H11FOS/c1-6-7(10-2)4-3-5-8(6,9)11/h3-6,11H,1-2H3
InChIKeyJJTJGURKHQUSKN-UHFFFAOYSA-N
XLogP2.32
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5R)-2-fluoro-1-methoxy-5-methylcyclohexa-1,3-diene
CID 66580607
3-Fluoro-1-methoxy-6-methylcyclohexa-1,3-diene
CID 70225784
4-Fluoro-1-methoxy-2,6-dimethylcyclohexa-1,3-diene
CID 70331713
5-Fluoro-1-methoxy-2,6-dimethylcyclohexa-1,3-diene
CID 89313764
(6R)-4-fluoro-1-methoxy-2,6-dimethylcyclohexa-1,3-diene
CID 89313771
(6R)-1-(difluoromethoxy)-6-methylcyclohexa-1,3-diene
CID 89339975
(5R)-4-fluoro-1-methoxy-5-methylcyclohexa-1,3-diene
CID 129193838
6-Fluoro-1-methoxy-5-methylcyclohexa-1,3-diene
CID 139385030
1-(2-Fluoroethoxy)-6-methyl-5-sulfinylcyclohexa-1,3-diene
CID 140353040
6-Methyl-4-(trifluoromethoxy)cyclohexa-1,3-diene-1-thiol
CID 142053271
4-Fluoro-1-methoxy-2-propan-2-ylcyclohexa-1,3-diene
CID 145649741
2-Fluoro-1-methoxy-3-propan-2-ylcyclohexa-1,3-diene
CID 149563626

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-5-methoxy-6-methylcyclohexa-2,4-diene-1-thiol?
The IUPAC name of 1-fluoro-5-methoxy-6-methylcyclohexa-2,4-diene-1-thiol (CID 88814724) is 1-fluoro-5-methoxy-6-methylcyclohexa-2,4-diene-1-thiol.
What is the SMILES notation for 1-fluoro-5-methoxy-6-methylcyclohexa-2,4-diene-1-thiol?
The canonical SMILES for 1-fluoro-5-methoxy-6-methylcyclohexa-2,4-diene-1-thiol is COC1=CC=CC(F)(S)C1C.
What is the InChIKey of 1-fluoro-5-methoxy-6-methylcyclohexa-2,4-diene-1-thiol?
The InChIKey is JJTJGURKHQUSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11FOS/c1-6-7(10-2)4-3-5-8(6,9)11/h3-6,11H,1-2H3.
What are the key properties of 1-fluoro-5-methoxy-6-methylcyclohexa-2,4-diene-1-thiol?
1-fluoro-5-methoxy-6-methylcyclohexa-2,4-diene-1-thiol has a molecular weight of 174.24 g/mol, XLogP of 2.32, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-5-methoxy-6-methylcyclohexa-2,4-diene-1-thiol is sourced from PubChem (CID 88814724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).