4-fluoro-2,6-dimethyl-1-methylsulfanylcyclohexa-1,3-diene

C9H13FS — CID 173055754

IUPAC4-fluoro-2,6-dimethyl-1-methylsulfanylcyclohexa-1,3-diene
SMILESCSC1=C(C)C=C(F)CC1C
InChIInChI=1S/C9H13FS/c1-6-4-8(10)5-7(2)9(6)11-3/h4,7H,5H2,1-3H3
InChIKeyGZLHXZHWWLEXTL-UHFFFAOYSA-N
MW172.27 g/mol
LogP3.52
Rot. Bonds1

About 4-fluoro-2,6-dimethyl-1-methylsulfanylcyclohexa-1,3-diene

4-fluoro-2,6-dimethyl-1-methylsulfanylcyclohexa-1,3-diene (PubChem CID 173055754) has the molecular formula C9H13FS and a molecular weight of 172.27 g/mol. Its IUPAC name is 4-fluoro-2,6-dimethyl-1-methylsulfanylcyclohexa-1,3-diene.

Molecular Properties

Compound Name4-fluoro-2,6-dimethyl-1-methylsulfanylcyclohexa-1,3-diene
PubChem CID173055754
Molecular FormulaC9H13FS
Molecular Weight172.27 g/mol
Exact Mass172.07
IUPAC Name4-fluoro-2,6-dimethyl-1-methylsulfanylcyclohexa-1,3-diene
SMILESCSC1=C(C)C=C(F)CC1C
InChIInChI=1S/C9H13FS/c1-6-4-8(10)5-7(2)9(6)11-3/h4,7H,5H2,1-3H3
InChIKeyGZLHXZHWWLEXTL-UHFFFAOYSA-N
XLogP3.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2,6-dimethyl-1-methylsulfanylcyclohexa-1,3-diene?
The IUPAC name of 4-fluoro-2,6-dimethyl-1-methylsulfanylcyclohexa-1,3-diene (CID 173055754) is 4-fluoro-2,6-dimethyl-1-methylsulfanylcyclohexa-1,3-diene.
What is the SMILES notation for 4-fluoro-2,6-dimethyl-1-methylsulfanylcyclohexa-1,3-diene?
The canonical SMILES for 4-fluoro-2,6-dimethyl-1-methylsulfanylcyclohexa-1,3-diene is CSC1=C(C)C=C(F)CC1C.
What is the InChIKey of 4-fluoro-2,6-dimethyl-1-methylsulfanylcyclohexa-1,3-diene?
The InChIKey is GZLHXZHWWLEXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FS/c1-6-4-8(10)5-7(2)9(6)11-3/h4,7H,5H2,1-3H3.
What are the key properties of 4-fluoro-2,6-dimethyl-1-methylsulfanylcyclohexa-1,3-diene?
4-fluoro-2,6-dimethyl-1-methylsulfanylcyclohexa-1,3-diene has a molecular weight of 172.27 g/mol, XLogP of 3.52, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2,6-dimethyl-1-methylsulfanylcyclohexa-1,3-diene is sourced from PubChem (CID 173055754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).