S-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl] butanethioate

C12H10F3NOS2 — CID 57237231

IUPACS-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl] butanethioate
SMILESCCCC(=O)Sc1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C12H10F3NOS2/c1-2-3-10(17)19-11-16-8-6-7(12(13,14)15)4-5-9(8)18-11/h4-6H,2-3H2,1H3
InChIKeySWPUMHRFDRIFRE-UHFFFAOYSA-N
MW305.35 g/mol
LogP4.73
Rot. Bonds3

About S-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl] butanethioate

S-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl] butanethioate (PubChem CID 57237231) has the molecular formula C12H10F3NOS2 and a molecular weight of 305.35 g/mol. Its IUPAC name is S-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl] butanethioate.

Molecular Properties

Compound NameS-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl] butanethioate
PubChem CID57237231
Molecular FormulaC12H10F3NOS2
Molecular Weight305.35 g/mol
Exact Mass305.02
IUPAC NameS-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl] butanethioate
SMILESCCCC(=O)Sc1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C12H10F3NOS2/c1-2-3-10(17)19-11-16-8-6-7(12(13,14)15)4-5-9(8)18-11/h4-6H,2-3H2,1H3
InChIKeySWPUMHRFDRIFRE-UHFFFAOYSA-N
XLogP4.73
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(Benzthiazol-2-ylthio)-propan-2-one
CID 252398
Benzothiazole, 2,5-dimethyl-
CID 7227
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2,2,2-trifluoroacetamide
CID 685913
2-(tert-Butylthio)benzothiazole
CID 38285
Benzothiazole, 2-methyl-5-(trifluoromethyl)-
CID 67857
N-[3-(1,3-benzothiazol-2-yl)phenyl]acetamide
CID 774490
2-(3-Fluorophenyl)-1,3-benzothiazole
CID 242878
2-(4'-Fluorophenyl)-1,3-benzothiazole
CID 242879
Benzothiazole, 2-methyl-5-phenyl-
CID 117079
5-(Chloromethyl)-2-methyl-1,3-benzothiazole
CID 2315866
2-Methylbenzo(d)thiazole-5-carbonitrile
CID 15089712
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1278154

Frequently Asked Questions

What is the IUPAC name of S-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl] butanethioate?
The IUPAC name of S-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl] butanethioate (CID 57237231) is S-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl] butanethioate.
What is the SMILES notation for S-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl] butanethioate?
The canonical SMILES for S-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl] butanethioate is CCCC(=O)Sc1nc2cc(C(F)(F)F)ccc2s1.
What is the InChIKey of S-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl] butanethioate?
The InChIKey is SWPUMHRFDRIFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NOS2/c1-2-3-10(17)19-11-16-8-6-7(12(13,14)15)4-5-9(8)18-11/h4-6H,2-3H2,1H3.
What are the key properties of S-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl] butanethioate?
S-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl] butanethioate has a molecular weight of 305.35 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl] butanethioate is sourced from PubChem (CID 57237231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).