2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethanethiol

C10H9F3N2OS2 — CID 11119947

IUPAC2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethanethiol
SMILES[H]/N=c1\sc2cc(OC(F)(F)F)ccc2n1CCS
InChIInChI=1S/C10H9F3N2OS2/c11-10(12,13)16-6-1-2-7-8(5-6)18-9(14)15(7)3-4-17/h1-2,5,14,17H,3-4H2/b14-9-
InChIKeyWEXNVDWNQQLBDQ-ZROIWOOFSA-N
MW294.32 g/mol
LogP3.01
Rot. Bonds3

About 2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethanethiol

2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethanethiol (PubChem CID 11119947) has the molecular formula C10H9F3N2OS2 and a molecular weight of 294.32 g/mol. Its IUPAC name is 2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethanethiol.

Molecular Properties

Compound Name2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethanethiol
PubChem CID11119947
Molecular FormulaC10H9F3N2OS2
Molecular Weight294.32 g/mol
Exact Mass294.01
IUPAC Name2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethanethiol
SMILES[H]/N=c1\sc2cc(OC(F)(F)F)ccc2n1CCS
InChIInChI=1S/C10H9F3N2OS2/c11-10(12,13)16-6-1-2-7-8(5-6)18-9(14)15(7)3-4-17/h1-2,5,14,17H,3-4H2/b14-9-
InChIKeyWEXNVDWNQQLBDQ-ZROIWOOFSA-N
XLogP3.01
TPSA38.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethanethiol?
The IUPAC name of 2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethanethiol (CID 11119947) is 2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethanethiol.
What is the SMILES notation for 2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethanethiol?
The canonical SMILES for 2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethanethiol is [H]/N=c1\sc2cc(OC(F)(F)F)ccc2n1CCS.
What is the InChIKey of 2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethanethiol?
The InChIKey is WEXNVDWNQQLBDQ-ZROIWOOFSA-N. The full InChI is InChI=1S/C10H9F3N2OS2/c11-10(12,13)16-6-1-2-7-8(5-6)18-9(14)15(7)3-4-17/h1-2,5,14,17H,3-4H2/b14-9-.
What are the key properties of 2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethanethiol?
2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethanethiol has a molecular weight of 294.32 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethanethiol is sourced from PubChem (CID 11119947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).