S-(2-tert-butyl-1,3-benzothiazol-4-yl)thiohydroxylamine

C11H14N2S2 — CID 54163546

IUPACS-(2-tert-butyl-1,3-benzothiazol-4-yl)thiohydroxylamine
SMILESCC(C)(C)c1nc2c(SN)cccc2s1
InChIInChI=1S/C11H14N2S2/c1-11(2,3)10-13-9-7(14-10)5-4-6-8(9)15-12/h4-6H,12H2,1-3H3
InChIKeyOQCBLYQAIUOISY-UHFFFAOYSA-N
MW238.38 g/mol
LogP3.56
Rot. Bonds1

About S-(2-tert-butyl-1,3-benzothiazol-4-yl)thiohydroxylamine

S-(2-tert-butyl-1,3-benzothiazol-4-yl)thiohydroxylamine (PubChem CID 54163546) has the molecular formula C11H14N2S2 and a molecular weight of 238.38 g/mol. Its IUPAC name is S-(2-tert-butyl-1,3-benzothiazol-4-yl)thiohydroxylamine.

Molecular Properties

Compound NameS-(2-tert-butyl-1,3-benzothiazol-4-yl)thiohydroxylamine
PubChem CID54163546
Molecular FormulaC11H14N2S2
Molecular Weight238.38 g/mol
Exact Mass238.06
IUPAC NameS-(2-tert-butyl-1,3-benzothiazol-4-yl)thiohydroxylamine
SMILESCC(C)(C)c1nc2c(SN)cccc2s1
InChIInChI=1S/C11H14N2S2/c1-11(2,3)10-13-9-7(14-10)5-4-6-8(9)15-12/h4-6H,12H2,1-3H3
InChIKeyOQCBLYQAIUOISY-UHFFFAOYSA-N
XLogP3.56
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.38
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-ditert-butyl-1,3-benzothiazole
CID 150117691
2-(2-tert-butyl-1,3-benzothiazol-4-yl)propanoic acid
CID 117413383
N-[(2-tert-butyl-1,3-benzothiazol-4-yl)methyl]hydroxylamine
CID 117345456
2-(4-methoxy-1,3-benzothiazol-2-yl)propan-2-amine
CID 119087334
2-(4-methyl-1,3-benzothiazol-2-yl)propan-2-ol
CID 83384612
2-tert-butyl-4-piperidin-2-yl-1,3-benzothiazole
CID 117439016
1-cyclopropyl-1-(4-methyl-1,3-benzothiazol-2-yl)ethanamine
CID 79146195
2-chloro-4-methylsulfanyl-1,3-benzothiazole
CID 70371093
3-(2-tert-butyl-1,3-benzothiazol-4-yl)-1,2-oxazole-5-carboxylic acid
CID 117487124
4-[(2-amino-1,3-benzothiazol-4-yl)sulfanylamino]benzoic acid
CID 144699528
2-tert-butyl-4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-5-methyl-1,3-benzothiazole
CID 158026318
2,6-ditert-butyl-4-fluoro-1,3-benzothiazole
CID 134411028

Frequently Asked Questions

What is the IUPAC name of S-(2-tert-butyl-1,3-benzothiazol-4-yl)thiohydroxylamine?
The IUPAC name of S-(2-tert-butyl-1,3-benzothiazol-4-yl)thiohydroxylamine (CID 54163546) is S-(2-tert-butyl-1,3-benzothiazol-4-yl)thiohydroxylamine.
What is the SMILES notation for S-(2-tert-butyl-1,3-benzothiazol-4-yl)thiohydroxylamine?
The canonical SMILES for S-(2-tert-butyl-1,3-benzothiazol-4-yl)thiohydroxylamine is CC(C)(C)c1nc2c(SN)cccc2s1.
What is the InChIKey of S-(2-tert-butyl-1,3-benzothiazol-4-yl)thiohydroxylamine?
The InChIKey is OQCBLYQAIUOISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2S2/c1-11(2,3)10-13-9-7(14-10)5-4-6-8(9)15-12/h4-6H,12H2,1-3H3.
What are the key properties of S-(2-tert-butyl-1,3-benzothiazol-4-yl)thiohydroxylamine?
S-(2-tert-butyl-1,3-benzothiazol-4-yl)thiohydroxylamine has a molecular weight of 238.38 g/mol, XLogP of 3.56, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-tert-butyl-1,3-benzothiazol-4-yl)thiohydroxylamine is sourced from PubChem (CID 54163546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).