1-fluoro-5-methylsulfanylcyclohepta-1,3,5-triene

C8H9FS — CID 143284627

IUPAC1-fluoro-5-methylsulfanylcyclohepta-1,3,5-triene
SMILESCSC1=CCC(F)=CC=C1
InChIInChI=1S/C8H9FS/c1-10-8-4-2-3-7(9)5-6-8/h2-4,6H,5H2,1H3
InChIKeyDZYNKTDDDMIPOA-UHFFFAOYSA-N
MW156.22 g/mol
LogP3.05
Rot. Bonds1

About 1-fluoro-5-methylsulfanylcyclohepta-1,3,5-triene

1-fluoro-5-methylsulfanylcyclohepta-1,3,5-triene (PubChem CID 143284627) has the molecular formula C8H9FS and a molecular weight of 156.22 g/mol. Its IUPAC name is 1-fluoro-5-methylsulfanylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name1-fluoro-5-methylsulfanylcyclohepta-1,3,5-triene
PubChem CID143284627
Molecular FormulaC8H9FS
Molecular Weight156.22 g/mol
Exact Mass156.04
IUPAC Name1-fluoro-5-methylsulfanylcyclohepta-1,3,5-triene
SMILESCSC1=CCC(F)=CC=C1
InChIInChI=1S/C8H9FS/c1-10-8-4-2-3-7(9)5-6-8/h2-4,6H,5H2,1H3
InChIKeyDZYNKTDDDMIPOA-UHFFFAOYSA-N
XLogP3.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(Methylsulfanyl)cyclohepta-2,4,6-triene-1-thione
CID 2762530
6-Fluoro-2,3-dihydrothionine
CID 91360454
5-Fluorohexa-1,3-dienyl(trimethyl)-lambda4-sulfane
CID 123645797
2-fluoro-5-[(1E,3Z)-4-methylsulfanylpenta-1,3-dienyl]cyclohepta-1,3,5-triene
CID 132198726
4-[(Z)-2-methylsulfanylprop-1-enyl]-1-(trifluoromethyl)cyclohepta-1,3,5-triene
CID 132198908
4-Fluoro-1-methylcyclohepta-2,4,6-triene-1-thiol
CID 135177208
(2Z,4Z)-2-fluoro-3-methylsulfanylhepta-2,4-diene
CID 138465199
2-Fluoro-1-methylsulfanylcyclohexa-1,3-diene
CID 138465314
3-Fluoro-4-(propylsulfanylmethyl)cyclohepta-1,3,5-triene
CID 139457690
2-Fluoro-5-methylsulfanylcyclohepta-1,3,5-triene
CID 142105265
(3Z)-2-methylsulfanyl-5-(trifluoromethyl)hexa-1,3,5-triene
CID 144530549
(3Z)-2-(fluoromethylsulfanyl)-5-methylhexa-1,3,5-triene
CID 145628249

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-5-methylsulfanylcyclohepta-1,3,5-triene?
The IUPAC name of 1-fluoro-5-methylsulfanylcyclohepta-1,3,5-triene (CID 143284627) is 1-fluoro-5-methylsulfanylcyclohepta-1,3,5-triene.
What is the SMILES notation for 1-fluoro-5-methylsulfanylcyclohepta-1,3,5-triene?
The canonical SMILES for 1-fluoro-5-methylsulfanylcyclohepta-1,3,5-triene is CSC1=CCC(F)=CC=C1.
What is the InChIKey of 1-fluoro-5-methylsulfanylcyclohepta-1,3,5-triene?
The InChIKey is DZYNKTDDDMIPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FS/c1-10-8-4-2-3-7(9)5-6-8/h2-4,6H,5H2,1H3.
What are the key properties of 1-fluoro-5-methylsulfanylcyclohepta-1,3,5-triene?
1-fluoro-5-methylsulfanylcyclohepta-1,3,5-triene has a molecular weight of 156.22 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-5-methylsulfanylcyclohepta-1,3,5-triene is sourced from PubChem (CID 143284627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).