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

C11H13NOS — CID 21099553

IUPAC2-(2-methylpropyl)-1,2-benzothiazol-3-one
SMILESCC(C)Cn1sc2ccccc2c1=O
InChIInChI=1S/C11H13NOS/c1-8(2)7-12-11(13)9-5-3-4-6-10(9)14-12/h3-6,8H,7H2,1-2H3
InChIKeyJZMXCENGODLQED-UHFFFAOYSA-N
MW207.30 g/mol
LogP2.72
Rot. Bonds2

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

2-(2-methylpropyl)-1,2-benzothiazol-3-one (PubChem CID 21099553) has the molecular formula C11H13NOS and a molecular weight of 207.30 g/mol. Its IUPAC name is 2-(2-methylpropyl)-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-(2-methylpropyl)-1,2-benzothiazol-3-one
PubChem CID21099553
Molecular FormulaC11H13NOS
Molecular Weight207.30 g/mol
Exact Mass207.07
IUPAC Name2-(2-methylpropyl)-1,2-benzothiazol-3-one
SMILESCC(C)Cn1sc2ccccc2c1=O
InChIInChI=1S/C11H13NOS/c1-8(2)7-12-11(13)9-5-3-4-6-10(9)14-12/h3-6,8H,7H2,1-2H3
InChIKeyJZMXCENGODLQED-UHFFFAOYSA-N
XLogP2.72
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,2-Benzisothiazol-3(2H)-one
CID 17520
2-Methyl-1,2-benzisothiazolin-3-one
CID 351236
2-methyl-1,2-benzisothiazol-3(2H)-one 1,1-dioxide
CID 27290
2-Butyl-2,3-dihydrobenzisothiazol-3-one
CID 9837171
N-Benzylsaccharin
CID 95841
2-(Chloromethyl)-2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione
CID 2302435
Saccharin N-(2-acetic acid methyl ester)
CID 81142
(1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3h)-yl)acetonitrile
CID 239728
2-(2-Oxopropyl)-2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione
CID 706033
N-(Hydroxyethyl)-1,2-benzisothiazolin-3-One
CID 457527
2-propyl-1,2-benzisothiazol-3(2H)-one
CID 640879
(2S,3S)-3-methyl-2-(3-oxo-1,2-benzothiazol-2(3H)-yl)pentanoic acid
CID 462368

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-1,2-benzothiazol-3-one?
The IUPAC name of 2-(2-methylpropyl)-1,2-benzothiazol-3-one (CID 21099553) is 2-(2-methylpropyl)-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-(2-methylpropyl)-1,2-benzothiazol-3-one?
The canonical SMILES for 2-(2-methylpropyl)-1,2-benzothiazol-3-one is CC(C)Cn1sc2ccccc2c1=O.
What is the InChIKey of 2-(2-methylpropyl)-1,2-benzothiazol-3-one?
The InChIKey is JZMXCENGODLQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NOS/c1-8(2)7-12-11(13)9-5-3-4-6-10(9)14-12/h3-6,8H,7H2,1-2H3.
What are the key properties of 2-(2-methylpropyl)-1,2-benzothiazol-3-one?
2-(2-methylpropyl)-1,2-benzothiazol-3-one has a molecular weight of 207.30 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-1,2-benzothiazol-3-one is sourced from PubChem (CID 21099553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).