2-propyl-1,2-benzothiazol-3-one

C10H11NOS — CID 640879

IUPAC2-propyl-1,2-benzothiazol-3-one
SMILESCCCn1sc2ccccc2c1=O
InChIInChI=1S/C10H11NOS/c1-2-7-11-10(12)8-5-3-4-6-9(8)13-11/h3-6H,2,7H2,1H3
InChIKeyCIZCWSJDCWBINO-UHFFFAOYSA-N
MW193.27 g/mol
LogP2.47
Rot. Bonds2

About 2-propyl-1,2-benzothiazol-3-one

2-propyl-1,2-benzothiazol-3-one (PubChem CID 640879) has the molecular formula C10H11NOS and a molecular weight of 193.27 g/mol. Its IUPAC name is 2-propyl-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-propyl-1,2-benzothiazol-3-one
PubChem CID640879
Molecular FormulaC10H11NOS
Molecular Weight193.27 g/mol
Exact Mass193.06
IUPAC Name2-propyl-1,2-benzothiazol-3-one
SMILESCCCn1sc2ccccc2c1=O
InChIInChI=1S/C10H11NOS/c1-2-7-11-10(12)8-5-3-4-6-9(8)13-11/h3-6H,2,7H2,1H3
InChIKeyCIZCWSJDCWBINO-UHFFFAOYSA-N
XLogP2.47
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 52.47
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-(1,1-dioxido-3-oxobenzo(d)isothiazol-2(3H)-yl)acetic acid
CID 818753
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
(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-propyl-1,2-benzothiazol-3-one?
The IUPAC name of 2-propyl-1,2-benzothiazol-3-one (CID 640879) is 2-propyl-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-propyl-1,2-benzothiazol-3-one?
The canonical SMILES for 2-propyl-1,2-benzothiazol-3-one is CCCn1sc2ccccc2c1=O.
What is the InChIKey of 2-propyl-1,2-benzothiazol-3-one?
The InChIKey is CIZCWSJDCWBINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NOS/c1-2-7-11-10(12)8-5-3-4-6-9(8)13-11/h3-6H,2,7H2,1H3.
What are the key properties of 2-propyl-1,2-benzothiazol-3-one?
2-propyl-1,2-benzothiazol-3-one has a molecular weight of 193.27 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-1,2-benzothiazol-3-one is sourced from PubChem (CID 640879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).