(5E,7E,9E)-7,9-difluoro-8-methyl-1-thia-4-azacyclododeca-5,7,9-triene

C11H15F2NS — CID 144983834

IUPAC(5E,7E,9E)-7,9-difluoro-8-methyl-1-thia-4-azacyclododeca-5,7,9-triene
SMILESCC1=C(F)/C=C/NCCSCC/C=C\1F
InChIInChI=1S/C11H15F2NS/c1-9-10(12)3-2-7-15-8-6-14-5-4-11(9)13/h3-5,14H,2,6-8H2,1H3/b5-4+,10-3+,11-9+
InChIKeyUISFLHQLAVJDDJ-PBGLDNNNSA-N
MW231.31 g/mol
LogP3.32
Rot. Bonds

About (5E,7E,9E)-7,9-difluoro-8-methyl-1-thia-4-azacyclododeca-5,7,9-triene

(5E,7E,9E)-7,9-difluoro-8-methyl-1-thia-4-azacyclododeca-5,7,9-triene (PubChem CID 144983834) has the molecular formula C11H15F2NS and a molecular weight of 231.31 g/mol. Its IUPAC name is (5E,7E,9E)-7,9-difluoro-8-methyl-1-thia-4-azacyclododeca-5,7,9-triene.

Molecular Properties

Compound Name(5E,7E,9E)-7,9-difluoro-8-methyl-1-thia-4-azacyclododeca-5,7,9-triene
PubChem CID144983834
Molecular FormulaC11H15F2NS
Molecular Weight231.31 g/mol
Exact Mass231.09
IUPAC Name(5E,7E,9E)-7,9-difluoro-8-methyl-1-thia-4-azacyclododeca-5,7,9-triene
SMILESCC1=C(F)/C=C/NCCSCC/C=C\1F
InChIInChI=1S/C11H15F2NS/c1-9-10(12)3-2-7-15-8-6-14-5-4-11(9)13/h3-5,14H,2,6-8H2,1H3/b5-4+,10-3+,11-9+
InChIKeyUISFLHQLAVJDDJ-PBGLDNNNSA-N
XLogP3.32
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.31
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5E,7E,9E)-7,9-difluoro-8-methyl-1-thia-4-azacyclododeca-5,7,9-triene?
The IUPAC name of (5E,7E,9E)-7,9-difluoro-8-methyl-1-thia-4-azacyclododeca-5,7,9-triene (CID 144983834) is (5E,7E,9E)-7,9-difluoro-8-methyl-1-thia-4-azacyclododeca-5,7,9-triene.
What is the SMILES notation for (5E,7E,9E)-7,9-difluoro-8-methyl-1-thia-4-azacyclododeca-5,7,9-triene?
The canonical SMILES for (5E,7E,9E)-7,9-difluoro-8-methyl-1-thia-4-azacyclododeca-5,7,9-triene is CC1=C(F)/C=C/NCCSCC/C=C\1F.
What is the InChIKey of (5E,7E,9E)-7,9-difluoro-8-methyl-1-thia-4-azacyclododeca-5,7,9-triene?
The InChIKey is UISFLHQLAVJDDJ-PBGLDNNNSA-N. The full InChI is InChI=1S/C11H15F2NS/c1-9-10(12)3-2-7-15-8-6-14-5-4-11(9)13/h3-5,14H,2,6-8H2,1H3/b5-4+,10-3+,11-9+.
What are the key properties of (5E,7E,9E)-7,9-difluoro-8-methyl-1-thia-4-azacyclododeca-5,7,9-triene?
(5E,7E,9E)-7,9-difluoro-8-methyl-1-thia-4-azacyclododeca-5,7,9-triene has a molecular weight of 231.31 g/mol, XLogP of 3.32, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,7E,9E)-7,9-difluoro-8-methyl-1-thia-4-azacyclododeca-5,7,9-triene is sourced from PubChem (CID 144983834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).