2-(5,6,6-trifluorohex-1-enylsulfinyl)-1,3-benzothiazole

C13H12F3NOS2 — CID 91014111

IUPAC2-(5,6,6-trifluorohex-1-enylsulfinyl)-1,3-benzothiazole
SMILESO=S(C=CCCC(F)C(F)F)c1nc2ccccc2s1
InChIInChI=1S/C13H12F3NOS2/c14-9(12(15)16)5-3-4-8-20(18)13-17-10-6-1-2-7-11(10)19-13/h1-2,4,6-9,12H,3,5H2
InChIKeyKROSDMZICVEGIL-UHFFFAOYSA-N
MW319.37 g/mol
LogP4.30
Rot. Bonds6

About 2-(5,6,6-trifluorohex-1-enylsulfinyl)-1,3-benzothiazole

2-(5,6,6-trifluorohex-1-enylsulfinyl)-1,3-benzothiazole (PubChem CID 91014111) has the molecular formula C13H12F3NOS2 and a molecular weight of 319.37 g/mol. Its IUPAC name is 2-(5,6,6-trifluorohex-1-enylsulfinyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(5,6,6-trifluorohex-1-enylsulfinyl)-1,3-benzothiazole
PubChem CID91014111
Molecular FormulaC13H12F3NOS2
Molecular Weight319.37 g/mol
Exact Mass319.03
IUPAC Name2-(5,6,6-trifluorohex-1-enylsulfinyl)-1,3-benzothiazole
SMILESO=S(C=CCCC(F)C(F)F)c1nc2ccccc2s1
InChIInChI=1S/C13H12F3NOS2/c14-9(12(15)16)5-3-4-8-20(18)13-17-10-6-1-2-7-11(10)19-13/h1-2,4,6-9,12H,3,5H2
InChIKeyKROSDMZICVEGIL-UHFFFAOYSA-N
XLogP4.30
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(R)-ethenylsulfinyl]-1,3-benzothiazole
CID 94044917
2-[(R)-phenylsulfinyl]-1,3-benzothiazole
CID 99868112
2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-benzothiazole
CID 118733212
2-cyclohexylsulfinyl-1,3-benzothiazole
CID 20524678
N-(3-methylbutyl)-N-propyl-1,3-benzothiazole-2-sulfinamide
CID 141242081
2-[2-(4-methylphenyl)sulfinylethylsulfinyl]-1,3-benzothiazole
CID 101004247
2-pyrrolidin-3-ylsulfinyl-1,3-benzothiazole
CID 71646013
2-[(R)-[(3R)-pyrrolidin-3-yl]sulfinyl]-1,3-benzothiazole
CID 97165838
2-[(3R)-pyrrolidin-3-yl]sulfinyl-1,3-benzothiazole;hydrochloride
CID 71645444
methyl 3-(1,3-benzothiazol-2-ylsulfinyl)propanoate
CID 20524676
2-[(S)-[(2S)-pyrrolidin-2-yl]methylsulfinyl]-1,3-benzothiazole
CID 97166293
2-(1-fluorobutylsulfonyl)-1,3-benzothiazole
CID 44605360

Frequently Asked Questions

What is the IUPAC name of 2-(5,6,6-trifluorohex-1-enylsulfinyl)-1,3-benzothiazole?
The IUPAC name of 2-(5,6,6-trifluorohex-1-enylsulfinyl)-1,3-benzothiazole (CID 91014111) is 2-(5,6,6-trifluorohex-1-enylsulfinyl)-1,3-benzothiazole.
What is the SMILES notation for 2-(5,6,6-trifluorohex-1-enylsulfinyl)-1,3-benzothiazole?
The canonical SMILES for 2-(5,6,6-trifluorohex-1-enylsulfinyl)-1,3-benzothiazole is O=S(C=CCCC(F)C(F)F)c1nc2ccccc2s1.
What is the InChIKey of 2-(5,6,6-trifluorohex-1-enylsulfinyl)-1,3-benzothiazole?
The InChIKey is KROSDMZICVEGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NOS2/c14-9(12(15)16)5-3-4-8-20(18)13-17-10-6-1-2-7-11(10)19-13/h1-2,4,6-9,12H,3,5H2.
What are the key properties of 2-(5,6,6-trifluorohex-1-enylsulfinyl)-1,3-benzothiazole?
2-(5,6,6-trifluorohex-1-enylsulfinyl)-1,3-benzothiazole has a molecular weight of 319.37 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6,6-trifluorohex-1-enylsulfinyl)-1,3-benzothiazole is sourced from PubChem (CID 91014111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).