4-fluoro-1-methylcyclohepta-2,4,6-triene-1-thiol

C8H9FS — CID 135177208

IUPAC4-fluoro-1-methylcyclohepta-2,4,6-triene-1-thiol
SMILESCC1(S)C=CC=C(F)C=C1
InChIInChI=1S/C8H9FS/c1-8(10)5-2-3-7(9)4-6-8/h2-6,10H,1H3
InChIKeyJCDGCXFPKTYYDS-UHFFFAOYSA-N
MW156.22 g/mol
LogP2.65
Rot. Bonds

About 4-fluoro-1-methylcyclohepta-2,4,6-triene-1-thiol

4-fluoro-1-methylcyclohepta-2,4,6-triene-1-thiol (PubChem CID 135177208) has the molecular formula C8H9FS and a molecular weight of 156.22 g/mol. Its IUPAC name is 4-fluoro-1-methylcyclohepta-2,4,6-triene-1-thiol.

Molecular Properties

Compound Name4-fluoro-1-methylcyclohepta-2,4,6-triene-1-thiol
PubChem CID135177208
Molecular FormulaC8H9FS
Molecular Weight156.22 g/mol
Exact Mass156.04
IUPAC Name4-fluoro-1-methylcyclohepta-2,4,6-triene-1-thiol
SMILESCC1(S)C=CC=C(F)C=C1
InChIInChI=1S/C8H9FS/c1-8(10)5-2-3-7(9)4-6-8/h2-6,10H,1H3
InChIKeyJCDGCXFPKTYYDS-UHFFFAOYSA-N
XLogP2.65
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3Z,5E)-5-(trifluoromethyl)hepta-1,3,5-triene-2-thiol
CID 88863446
2-fluoro-5-[(1E,3Z)-4-methylsulfanylpenta-1,3-dienyl]cyclohepta-1,3,5-triene
CID 132198726
3-Fluoro-2-methylcyclohepta-1,3,5-triene-1-thiol
CID 141768819
(5-Methylcyclohepta-1,4,6-trien-1-yl) thiohypofluorite
CID 141805829
2-Fluoro-5-methylsulfanylcyclohepta-1,3,5-triene
CID 142105265
7-Fluorocyclohepta-1,3,6-triene-1-thiol
CID 142855774
(4-Fluorocyclohepta-1,3,5-trien-1-yl)methanethiol
CID 142981239
1-Fluoro-5-methylsulfanylcyclohepta-1,3,5-triene
CID 143284627
7-Fluoro-7-methylcyclohepta-1,3,5-triene
CID 143959104
(3Z,5Z)-4-(trifluoromethyl)hepta-1,3,5-triene-3-thiol
CID 145032143
5-Fluoro-5-methylcyclohepta-1,3,6-triene-1-thiol
CID 145702597
(2Z,4Z)-5-(trifluoromethyl)hepta-2,4-diene-4-thiol
CID 146542239

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-methylcyclohepta-2,4,6-triene-1-thiol?
The IUPAC name of 4-fluoro-1-methylcyclohepta-2,4,6-triene-1-thiol (CID 135177208) is 4-fluoro-1-methylcyclohepta-2,4,6-triene-1-thiol.
What is the SMILES notation for 4-fluoro-1-methylcyclohepta-2,4,6-triene-1-thiol?
The canonical SMILES for 4-fluoro-1-methylcyclohepta-2,4,6-triene-1-thiol is CC1(S)C=CC=C(F)C=C1.
What is the InChIKey of 4-fluoro-1-methylcyclohepta-2,4,6-triene-1-thiol?
The InChIKey is JCDGCXFPKTYYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FS/c1-8(10)5-2-3-7(9)4-6-8/h2-6,10H,1H3.
What are the key properties of 4-fluoro-1-methylcyclohepta-2,4,6-triene-1-thiol?
4-fluoro-1-methylcyclohepta-2,4,6-triene-1-thiol has a molecular weight of 156.22 g/mol, XLogP of 2.65, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-methylcyclohepta-2,4,6-triene-1-thiol is sourced from PubChem (CID 135177208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).