2-(3-methylsulfanylpropyl)-1-oxo-1,2-benzothiazol-3-one

C11H13NO2S2 — CID 53372017

IUPAC2-(3-methylsulfanylpropyl)-1-oxo-1,2-benzothiazol-3-one
SMILESCSCCCN1C(=O)c2ccccc2S1=O
InChIInChI=1S/C11H13NO2S2/c1-15-8-4-7-12-11(13)9-5-2-3-6-10(9)16(12)14/h2-3,5-6H,4,7-8H2,1H3
InChIKeyNGKQVRLSVNXPTC-UHFFFAOYSA-N
MW255.36 g/mol
LogP1.92
Rot. Bonds4

About 2-(3-methylsulfanylpropyl)-1-oxo-1,2-benzothiazol-3-one

2-(3-methylsulfanylpropyl)-1-oxo-1,2-benzothiazol-3-one (PubChem CID 53372017) has the molecular formula C11H13NO2S2 and a molecular weight of 255.36 g/mol. Its IUPAC name is 2-(3-methylsulfanylpropyl)-1-oxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-(3-methylsulfanylpropyl)-1-oxo-1,2-benzothiazol-3-one
PubChem CID53372017
Molecular FormulaC11H13NO2S2
Molecular Weight255.36 g/mol
Exact Mass255.04
IUPAC Name2-(3-methylsulfanylpropyl)-1-oxo-1,2-benzothiazol-3-one
SMILESCSCCCN1C(=O)c2ccccc2S1=O
InChIInChI=1S/C11H13NO2S2/c1-15-8-4-7-12-11(13)9-5-2-3-6-10(9)16(12)14/h2-3,5-6H,4,7-8H2,1H3
InChIKeyNGKQVRLSVNXPTC-UHFFFAOYSA-N
XLogP1.92
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methylsulfanylpropyl)pyridin-2-one
CID 115650878
2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-1-oxo-1,2-benzothiazol-3-one
CID 15962968
3-(3-methylsulfanylpropyl)-5-phenylimidazolidin-4-one
CID 83256903
2-(4-methylphenyl)-1-oxo-1,2-benzothiazol-3-one
CID 15961554
1-oxo-2-(trifluoromethylsulfanyl)-1,2-benzothiazol-3-one
CID 178125285
2-(1,3-dioxoisoindol-2-yl)-N-(3-methylsulfanylpropyl)acetamide
CID 10469585
1-(3-ethylsulfanylpropyl)indole-2,3-dione
CID 115659187
1-oxo-2-(2-phenylacetyl)-1,2-benzothiazol-3-one;hydrate
CID 144601887
N-(1,3-dioxoisoindol-2-yl)-N-(2-methylsulfanylethyl)propanamide
CID 155720606
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
3-(3-methylsulfanylpropyl)-2-phenyl-1,3-thiazolidin-4-one
CID 3687079
(11R)-3-tert-butyl-5-ethyl-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 121430482

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfanylpropyl)-1-oxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-(3-methylsulfanylpropyl)-1-oxo-1,2-benzothiazol-3-one (CID 53372017) is 2-(3-methylsulfanylpropyl)-1-oxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-(3-methylsulfanylpropyl)-1-oxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-(3-methylsulfanylpropyl)-1-oxo-1,2-benzothiazol-3-one is CSCCCN1C(=O)c2ccccc2S1=O.
What is the InChIKey of 2-(3-methylsulfanylpropyl)-1-oxo-1,2-benzothiazol-3-one?
The InChIKey is NGKQVRLSVNXPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S2/c1-15-8-4-7-12-11(13)9-5-2-3-6-10(9)16(12)14/h2-3,5-6H,4,7-8H2,1H3.
What are the key properties of 2-(3-methylsulfanylpropyl)-1-oxo-1,2-benzothiazol-3-one?
2-(3-methylsulfanylpropyl)-1-oxo-1,2-benzothiazol-3-one has a molecular weight of 255.36 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfanylpropyl)-1-oxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 53372017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).