2-methylsulfanyl-6-(trifluoromethoxy)-1,3-benzothiazole

C9H6F3NOS2 — CID 44820103

IUPAC2-methylsulfanyl-6-(trifluoromethoxy)-1,3-benzothiazole
SMILESCSc1nc2ccc(OC(F)(F)F)cc2s1
InChIInChI=1S/C9H6F3NOS2/c1-15-8-13-6-3-2-5(4-7(6)16-8)14-9(10,11)12/h2-4H,1H3
InChIKeyGWVIGQKRGLIXCU-UHFFFAOYSA-N
MW265.28 g/mol
LogP3.92
Rot. Bonds2

About 2-methylsulfanyl-6-(trifluoromethoxy)-1,3-benzothiazole

2-methylsulfanyl-6-(trifluoromethoxy)-1,3-benzothiazole (PubChem CID 44820103) has the molecular formula C9H6F3NOS2 and a molecular weight of 265.28 g/mol. Its IUPAC name is 2-methylsulfanyl-6-(trifluoromethoxy)-1,3-benzothiazole.

Molecular Properties

Compound Name2-methylsulfanyl-6-(trifluoromethoxy)-1,3-benzothiazole
PubChem CID44820103
Molecular FormulaC9H6F3NOS2
Molecular Weight265.28 g/mol
Exact Mass264.98
IUPAC Name2-methylsulfanyl-6-(trifluoromethoxy)-1,3-benzothiazole
SMILESCSc1nc2ccc(OC(F)(F)F)cc2s1
InChIInChI=1S/C9H6F3NOS2/c1-15-8-13-6-3-2-5(4-7(6)16-8)14-9(10,11)12/h2-4H,1H3
InChIKeyGWVIGQKRGLIXCU-UHFFFAOYSA-N
XLogP3.92
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-(trifluoromethoxy)-1,3-benzothiazol-2-amine;hydrochloride
CID 6419992
N-tert-butyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine
CID 134241624
N-propan-2-yl-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine
CID 118215837
[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]methanamine
CID 162561361
3-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)methyl]-4-(trifluoromethoxy)benzene-1,2-diamine
CID 89498759
2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,3-benzothiazol-6-amine
CID 134085524
6-methoxy-2-[(6-methoxy-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole
CID 20537765
2-amino-2-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide;hydrochloride
CID 122656779
2-benzyl-6-(trifluoromethoxy)-1,3-benzothiazole
CID 156595781
[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
CID 121230751
N-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]methyl]prop-2-yn-1-amine
CID 56960296
6-(1,1-difluoroethoxy)-1,3-benzothiazol-2-amine
CID 89211366

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-6-(trifluoromethoxy)-1,3-benzothiazole?
The IUPAC name of 2-methylsulfanyl-6-(trifluoromethoxy)-1,3-benzothiazole (CID 44820103) is 2-methylsulfanyl-6-(trifluoromethoxy)-1,3-benzothiazole.
What is the SMILES notation for 2-methylsulfanyl-6-(trifluoromethoxy)-1,3-benzothiazole?
The canonical SMILES for 2-methylsulfanyl-6-(trifluoromethoxy)-1,3-benzothiazole is CSc1nc2ccc(OC(F)(F)F)cc2s1.
What is the InChIKey of 2-methylsulfanyl-6-(trifluoromethoxy)-1,3-benzothiazole?
The InChIKey is GWVIGQKRGLIXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3NOS2/c1-15-8-13-6-3-2-5(4-7(6)16-8)14-9(10,11)12/h2-4H,1H3.
What are the key properties of 2-methylsulfanyl-6-(trifluoromethoxy)-1,3-benzothiazole?
2-methylsulfanyl-6-(trifluoromethoxy)-1,3-benzothiazole has a molecular weight of 265.28 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-6-(trifluoromethoxy)-1,3-benzothiazole is sourced from PubChem (CID 44820103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).