6-fluoro-4-methylcyclohexa-2,4-diene-1-thione

C7H7FS — CID 174553016

IUPAC6-fluoro-4-methylcyclohexa-2,4-diene-1-thione
SMILESCC1=CC(F)C(=S)C=C1
InChIInChI=1S/C7H7FS/c1-5-2-3-7(9)6(8)4-5/h2-4,6H,1H3
InChIKeyYPGFQXYMAQQBLQ-UHFFFAOYSA-N
MW142.20 g/mol
LogP2.21
Rot. Bonds

About 6-fluoro-4-methylcyclohexa-2,4-diene-1-thione

6-fluoro-4-methylcyclohexa-2,4-diene-1-thione (PubChem CID 174553016) has the molecular formula C7H7FS and a molecular weight of 142.20 g/mol. Its IUPAC name is 6-fluoro-4-methylcyclohexa-2,4-diene-1-thione.

Molecular Properties

Compound Name6-fluoro-4-methylcyclohexa-2,4-diene-1-thione
PubChem CID174553016
Molecular FormulaC7H7FS
Molecular Weight142.20 g/mol
Exact Mass142.03
IUPAC Name6-fluoro-4-methylcyclohexa-2,4-diene-1-thione
SMILESCC1=CC(F)C(=S)C=C1
InChIInChI=1S/C7H7FS/c1-5-2-3-7(9)6(8)4-5/h2-4,6H,1H3
InChIKeyYPGFQXYMAQQBLQ-UHFFFAOYSA-N
XLogP2.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 52.21
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 6-fluoro-4-methylcyclohexa-2,4-diene-1-thione?
The IUPAC name of 6-fluoro-4-methylcyclohexa-2,4-diene-1-thione (CID 174553016) is 6-fluoro-4-methylcyclohexa-2,4-diene-1-thione.
What is the SMILES notation for 6-fluoro-4-methylcyclohexa-2,4-diene-1-thione?
The canonical SMILES for 6-fluoro-4-methylcyclohexa-2,4-diene-1-thione is CC1=CC(F)C(=S)C=C1.
What is the InChIKey of 6-fluoro-4-methylcyclohexa-2,4-diene-1-thione?
The InChIKey is YPGFQXYMAQQBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7FS/c1-5-2-3-7(9)6(8)4-5/h2-4,6H,1H3.
What are the key properties of 6-fluoro-4-methylcyclohexa-2,4-diene-1-thione?
6-fluoro-4-methylcyclohexa-2,4-diene-1-thione has a molecular weight of 142.20 g/mol, XLogP of 2.21, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-4-methylcyclohexa-2,4-diene-1-thione is sourced from PubChem (CID 174553016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).