5,7-difluoro-4-methylsulfanylcyclohepta-1,2,4,6-tetraene

C8H6F2S — CID 123948529

IUPAC5,7-difluoro-4-methylsulfanylcyclohepta-1,2,4,6-tetraene
SMILESCSC1=C(F)C=C(F)C=C=C1
InChIInChI=1S/C8H6F2S/c1-11-8-4-2-3-6(9)5-7(8)10/h3-5H,1H3
InChIKeyTUGOOAQNFFSVOQ-UHFFFAOYSA-N
MW172.20 g/mol
LogP3.11
Rot. Bonds1

About 5,7-difluoro-4-methylsulfanylcyclohepta-1,2,4,6-tetraene

5,7-difluoro-4-methylsulfanylcyclohepta-1,2,4,6-tetraene (PubChem CID 123948529) has the molecular formula C8H6F2S and a molecular weight of 172.20 g/mol. Its IUPAC name is 5,7-difluoro-4-methylsulfanylcyclohepta-1,2,4,6-tetraene.

Molecular Properties

Compound Name5,7-difluoro-4-methylsulfanylcyclohepta-1,2,4,6-tetraene
PubChem CID123948529
Molecular FormulaC8H6F2S
Molecular Weight172.20 g/mol
Exact Mass172.02
IUPAC Name5,7-difluoro-4-methylsulfanylcyclohepta-1,2,4,6-tetraene
SMILESCSC1=C(F)C=C(F)C=C=C1
InChIInChI=1S/C8H6F2S/c1-11-8-4-2-3-6(9)5-7(8)10/h3-5H,1H3
InChIKeyTUGOOAQNFFSVOQ-UHFFFAOYSA-N
XLogP3.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.20
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-Fluoro-5-methylsulfanylcyclohepta-1,2,4,6-tetraene
CID 142185338
(3E,5Z)-2-fluoro-3-methylsulfanylhepta-1,3,5-triene
CID 143284367
(3Z,5E)-5-fluoro-2-methylsulfanylhepta-1,3,5-triene
CID 143306108

Frequently Asked Questions

What is the IUPAC name of 5,7-difluoro-4-methylsulfanylcyclohepta-1,2,4,6-tetraene?
The IUPAC name of 5,7-difluoro-4-methylsulfanylcyclohepta-1,2,4,6-tetraene (CID 123948529) is 5,7-difluoro-4-methylsulfanylcyclohepta-1,2,4,6-tetraene.
What is the SMILES notation for 5,7-difluoro-4-methylsulfanylcyclohepta-1,2,4,6-tetraene?
The canonical SMILES for 5,7-difluoro-4-methylsulfanylcyclohepta-1,2,4,6-tetraene is CSC1=C(F)C=C(F)C=C=C1.
What is the InChIKey of 5,7-difluoro-4-methylsulfanylcyclohepta-1,2,4,6-tetraene?
The InChIKey is TUGOOAQNFFSVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F2S/c1-11-8-4-2-3-6(9)5-7(8)10/h3-5H,1H3.
What are the key properties of 5,7-difluoro-4-methylsulfanylcyclohepta-1,2,4,6-tetraene?
5,7-difluoro-4-methylsulfanylcyclohepta-1,2,4,6-tetraene has a molecular weight of 172.20 g/mol, XLogP of 3.11, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-difluoro-4-methylsulfanylcyclohepta-1,2,4,6-tetraene is sourced from PubChem (CID 123948529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).