2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-benzothiazole

C11H8F3NOS2 — CID 118733212

IUPAC2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-benzothiazole
SMILESO=S(CCC(F)=C(F)F)c1nc2ccccc2s1
InChIInChI=1S/C11H8F3NOS2/c12-7(10(13)14)5-6-18(16)11-15-8-3-1-2-4-9(8)17-11/h1-4H,5-6H2
InChIKeyBLIBQSQDAVHSFZ-UHFFFAOYSA-N
MW291.32 g/mol
LogP3.87
Rot. Bonds4

About 2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-benzothiazole

2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-benzothiazole (PubChem CID 118733212) has the molecular formula C11H8F3NOS2 and a molecular weight of 291.32 g/mol. Its IUPAC name is 2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-benzothiazole
PubChem CID118733212
Molecular FormulaC11H8F3NOS2
Molecular Weight291.32 g/mol
Exact Mass291.00
IUPAC Name2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-benzothiazole
SMILESO=S(CCC(F)=C(F)F)c1nc2ccccc2s1
InChIInChI=1S/C11H8F3NOS2/c12-7(10(13)14)5-6-18(16)11-15-8-3-1-2-4-9(8)17-11/h1-4H,5-6H2
InChIKeyBLIBQSQDAVHSFZ-UHFFFAOYSA-N
XLogP3.87
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(1,3-benzothiazol-2-ylsulfinyl)propanoate
CID 20524676
2-[2-(4-methylphenyl)sulfinylethylsulfinyl]-1,3-benzothiazole
CID 101004247
N-methoxy-1-[4-phenyl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine
CID 155231054
2-[(R)-phenylsulfinyl]-1,3-benzothiazole
CID 99868112
2-[(R)-ethenylsulfinyl]-1,3-benzothiazole
CID 94044917
2-[(S)-[(2S)-pyrrolidin-2-yl]methylsulfinyl]-1,3-benzothiazole
CID 97166293
2-[(S)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]-1,3-benzothiazole
CID 97166415
2-cyclohexylsulfinyl-1,3-benzothiazole
CID 20524678
(Z)-N-methoxy-2-[2-[(S)-3,4,4-trifluorobut-3-enylsulfinyl]-1,3-thiazol-5-yl]ethanimine
CID 155226655
2-(5,6,6-trifluorohex-1-enylsulfinyl)-1,3-benzothiazole
CID 91014111
2-(3,3,3-trifluoropropylsulfinyl)-1,3-benzothiazol-6-amine
CID 64567997
2-(2-phenylsulfanylethylsulfinyl)-1,3-benzothiazol-6-amine
CID 79227632

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-benzothiazole?
The IUPAC name of 2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-benzothiazole (CID 118733212) is 2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-benzothiazole.
What is the SMILES notation for 2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-benzothiazole?
The canonical SMILES for 2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-benzothiazole is O=S(CCC(F)=C(F)F)c1nc2ccccc2s1.
What is the InChIKey of 2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-benzothiazole?
The InChIKey is BLIBQSQDAVHSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NOS2/c12-7(10(13)14)5-6-18(16)11-15-8-3-1-2-4-9(8)17-11/h1-4H,5-6H2.
What are the key properties of 2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-benzothiazole?
2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-benzothiazole has a molecular weight of 291.32 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-benzothiazole is sourced from PubChem (CID 118733212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).