2-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-1,3-benzothiazole

C9H5ClF3NS2 — CID 73427431

IUPAC2-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-1,3-benzothiazole
SMILESFC(F)(F)C(Cl)Sc1nc2ccccc2s1
InChIInChI=1S/C9H5ClF3NS2/c10-7(9(11,12)13)16-8-14-5-3-1-2-4-6(5)15-8/h1-4,7H
InChIKeyVKLSNBPDAYGHSL-UHFFFAOYSA-N
MW283.73 g/mol
LogP4.52
Rot. Bonds2

About 2-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-1,3-benzothiazole

2-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-1,3-benzothiazole (PubChem CID 73427431) has the molecular formula C9H5ClF3NS2 and a molecular weight of 283.73 g/mol. Its IUPAC name is 2-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-1,3-benzothiazole
PubChem CID73427431
Molecular FormulaC9H5ClF3NS2
Molecular Weight283.73 g/mol
Exact Mass282.95
IUPAC Name2-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-1,3-benzothiazole
SMILESFC(F)(F)C(Cl)Sc1nc2ccccc2s1
InChIInChI=1S/C9H5ClF3NS2/c10-7(9(11,12)13)16-8-14-5-3-1-2-4-6(5)15-8/h1-4,7H
InChIKeyVKLSNBPDAYGHSL-UHFFFAOYSA-N
XLogP4.52
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.73
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-benzothiazol-2-ylsulfanyl)-1,1,1-trifluoropropan-2-amine
CID 21478228
2-(1,3-benzothiazol-2-ylsulfanyl)-1,1-diphenylpropan-1-ol
CID 4267801
2-[(2S)-but-3-yn-2-yl]sulfanyl-1,3-benzothiazole
CID 94044815
2-(1,3-benzothiazol-2-ylsulfanyl)-2-phenylethanamine
CID 55017038
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(chloromethyl)butanedioic acid
CID 19772405
3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylbutan-2-amine
CID 64613650
2-(1,3-benzothiazol-2-ylsulfanyl)-2,2-difluoroacetic acid
CID 81218211
ethane;2-methylsulfanyl-1,3-benzothiazole
CID 143023766
2-(1,3-benzothiazol-2-ylsulfanyl)butanediamide
CID 70410957
2-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropan-1-amine
CID 62578110
3-(1,3-benzothiazol-2-ylsulfanyl)pentan-1-amine
CID 43530092
(1S)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol
CID 9267878

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-1,3-benzothiazole?
The IUPAC name of 2-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-1,3-benzothiazole (CID 73427431) is 2-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-1,3-benzothiazole.
What is the SMILES notation for 2-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-1,3-benzothiazole?
The canonical SMILES for 2-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-1,3-benzothiazole is FC(F)(F)C(Cl)Sc1nc2ccccc2s1.
What is the InChIKey of 2-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-1,3-benzothiazole?
The InChIKey is VKLSNBPDAYGHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF3NS2/c10-7(9(11,12)13)16-8-14-5-3-1-2-4-6(5)15-8/h1-4,7H.
What are the key properties of 2-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-1,3-benzothiazole?
2-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-1,3-benzothiazole has a molecular weight of 283.73 g/mol, XLogP of 4.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-1,3-benzothiazole is sourced from PubChem (CID 73427431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).