2-(2,2-dimethylpropyl)-1,2-benzothiazol-3-one

C12H15NOS — CID 59860472

IUPAC2-(2,2-dimethylpropyl)-1,2-benzothiazol-3-one
SMILESCC(C)(C)Cn1sc2ccccc2c1=O
InChIInChI=1S/C12H15NOS/c1-12(2,3)8-13-11(14)9-6-4-5-7-10(9)15-13/h4-7H,8H2,1-3H3
InChIKeyXNVMEGSUBZXJPK-UHFFFAOYSA-N
MW221.33 g/mol
LogP3.11
Rot. Bonds1

About 2-(2,2-dimethylpropyl)-1,2-benzothiazol-3-one

2-(2,2-dimethylpropyl)-1,2-benzothiazol-3-one (PubChem CID 59860472) has the molecular formula C12H15NOS and a molecular weight of 221.33 g/mol. Its IUPAC name is 2-(2,2-dimethylpropyl)-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-(2,2-dimethylpropyl)-1,2-benzothiazol-3-one
PubChem CID59860472
Molecular FormulaC12H15NOS
Molecular Weight221.33 g/mol
Exact Mass221.09
IUPAC Name2-(2,2-dimethylpropyl)-1,2-benzothiazol-3-one
SMILESCC(C)(C)Cn1sc2ccccc2c1=O
InChIInChI=1S/C12H15NOS/c1-12(2,3)8-13-11(14)9-6-4-5-7-10(9)15-13/h4-7H,8H2,1-3H3
InChIKeyXNVMEGSUBZXJPK-UHFFFAOYSA-N
XLogP3.11
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.33
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-hydroxy-2,2-dimethylpropyl)-1,2-benzothiazol-3-one
CID 104550664
2-(2-amino-2-ethylbutyl)-1,2-benzothiazol-3-one
CID 115306386
2-(3,3-dimethyl-2-oxobutyl)-1,2-benzothiazol-3-one
CID 138578978
2-prop-2-ynyl-1,2-benzothiazol-3-one
CID 53315389
2-(3-oxo-1,2-benzothiazol-2-yl)ethanethioamide
CID 81434584
2-[(pyridin-2-ylamino)methyl]-1,2-benzothiazol-3-one
CID 70550314
2-(5-bromopentyl)-1,2-benzothiazol-3-one
CID 71347664
2-hydroxy-3-(3-oxo-1,2-benzothiazol-2-yl)propanoic acid
CID 81435653
2-(2-azidoethyl)-1,2-benzothiazol-3-one
CID 53315402
3-(3-oxo-1,2-benzothiazol-2-yl)propane-1-sulfonic acid
CID 175808248
(E)-3-methyl-4-(3-oxo-1,2-benzothiazol-2-yl)but-2-enenitrile
CID 13321912
2-hex-5-ynyl-1,2-benzothiazol-3-one
CID 106209056

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropyl)-1,2-benzothiazol-3-one?
The IUPAC name of 2-(2,2-dimethylpropyl)-1,2-benzothiazol-3-one (CID 59860472) is 2-(2,2-dimethylpropyl)-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-(2,2-dimethylpropyl)-1,2-benzothiazol-3-one?
The canonical SMILES for 2-(2,2-dimethylpropyl)-1,2-benzothiazol-3-one is CC(C)(C)Cn1sc2ccccc2c1=O.
What is the InChIKey of 2-(2,2-dimethylpropyl)-1,2-benzothiazol-3-one?
The InChIKey is XNVMEGSUBZXJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOS/c1-12(2,3)8-13-11(14)9-6-4-5-7-10(9)15-13/h4-7H,8H2,1-3H3.
What are the key properties of 2-(2,2-dimethylpropyl)-1,2-benzothiazol-3-one?
2-(2,2-dimethylpropyl)-1,2-benzothiazol-3-one has a molecular weight of 221.33 g/mol, XLogP of 3.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropyl)-1,2-benzothiazol-3-one is sourced from PubChem (CID 59860472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).