(1S)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol

C9H6F3NOS — CID 9267878

IUPAC(1S)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol
SMILESO[C@H](c1nc2ccccc2s1)C(F)(F)F
InChIInChI=1S/C9H6F3NOS/c10-9(11,12)7(14)8-13-5-3-1-2-4-6(5)15-8/h1-4,7,14H/t7-/m1/s1
InChIKeyVIIWUYMGSVRMGH-SSDOTTSWSA-N
MW233.21 g/mol
LogP2.89
Rot. Bonds1

About (1S)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol

(1S)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol (PubChem CID 9267878) has the molecular formula C9H6F3NOS and a molecular weight of 233.21 g/mol. Its IUPAC name is (1S)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name(1S)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol
PubChem CID9267878
Molecular FormulaC9H6F3NOS
Molecular Weight233.21 g/mol
Exact Mass233.01
IUPAC Name(1S)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol
SMILESO[C@H](c1nc2ccccc2s1)C(F)(F)F
InChIInChI=1S/C9H6F3NOS/c10-9(11,12)7(14)8-13-5-3-1-2-4-6(5)15-8/h1-4,7,14H/t7-/m1/s1
InChIKeyVIIWUYMGSVRMGH-SSDOTTSWSA-N
XLogP2.89
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.21
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3R)-3-(1,3-benzothiazol-2-yl)butan-2-ol
CID 95030552
fluoromethane;bis(2-propan-2-yl-1,3-benzothiazole)
CID 167583467
1-(1,3-benzothiazol-2-yl)-3,3,3-trifluoropropan-1-amine
CID 82384630
(1S,2R)-1-(1,3-benzothiazol-2-yl)-2-methylbut-3-en-1-ol
CID 10856987
3-[1-(1,3-benzothiazol-2-yl)ethylamino]-2,2-difluoropropan-1-ol
CID 113463348
1-[4-(1,3-benzothiazol-2-yloxy)-3-chlorophenyl]-2,2,2-trifluoroethanol
CID 154645800
methyl 2-(1,3-benzothiazol-2-yl)-2-hydroxyacetate
CID 45077460
1,3-benzothiazol-2-yl-(4-methoxyphenyl)methanol
CID 647548
2-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-1,3-benzothiazole
CID 73427431
2-[2-(trifluoromethyl)phenyl]-1,3-benzothiazole
CID 1214783
1-(1,3-benzothiazol-2-yl)prop-2-en-1-amine
CID 67137210
2-(1,3-benzothiazol-2-yl)-2,2-difluoroacetic acid
CID 71758128

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol?
The IUPAC name of (1S)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol (CID 9267878) is (1S)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol.
What is the SMILES notation for (1S)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol?
The canonical SMILES for (1S)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol is O[C@H](c1nc2ccccc2s1)C(F)(F)F.
What is the InChIKey of (1S)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol?
The InChIKey is VIIWUYMGSVRMGH-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H6F3NOS/c10-9(11,12)7(14)8-13-5-3-1-2-4-6(5)15-8/h1-4,7,14H/t7-/m1/s1.
What are the key properties of (1S)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol?
(1S)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol has a molecular weight of 233.21 g/mol, XLogP of 2.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol is sourced from PubChem (CID 9267878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).