2-prop-2-ynyl-3H-1,2-benzothiazole 1,1-dioxide

C10H9NO2S — CID 118798202

IUPAC2-prop-2-ynyl-3H-1,2-benzothiazole 1,1-dioxide
SMILESC#CCN1Cc2ccccc2S1(=O)=O
InChIInChI=1S/C10H9NO2S/c1-2-7-11-8-9-5-3-4-6-10(9)14(11,12)13/h1,3-6H,7-8H2
InChIKeyVFSSSZORCQBBKC-UHFFFAOYSA-N
MW207.25 g/mol
LogP0.82
Rot. Bonds1

About 2-prop-2-ynyl-3H-1,2-benzothiazole 1,1-dioxide

2-prop-2-ynyl-3H-1,2-benzothiazole 1,1-dioxide (PubChem CID 118798202) has the molecular formula C10H9NO2S and a molecular weight of 207.25 g/mol. Its IUPAC name is 2-prop-2-ynyl-3H-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name2-prop-2-ynyl-3H-1,2-benzothiazole 1,1-dioxide
PubChem CID118798202
Molecular FormulaC10H9NO2S
Molecular Weight207.25 g/mol
Exact Mass207.04
IUPAC Name2-prop-2-ynyl-3H-1,2-benzothiazole 1,1-dioxide
SMILESC#CCN1Cc2ccccc2S1(=O)=O
InChIInChI=1S/C10H9NO2S/c1-2-7-11-8-9-5-3-4-6-10(9)14(11,12)13/h1,3-6H,7-8H2
InChIKeyVFSSSZORCQBBKC-UHFFFAOYSA-N
XLogP0.82
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(6-bromohexyl)-3H-1,2-benzothiazole 1,1-dioxide
CID 139725511
2-(3-methoxypropyl)-3H-1,2-benzothiazole 1,1-dioxide
CID 141144298
2-(2-morpholin-4-ylethyl)-3H-1,2-benzothiazole 1,1-dioxide
CID 142740743
2-(3-phenylmethoxypropyl)-3H-1,2-benzothiazole 1,1-dioxide
CID 141144283
2-(1,3-benzothiazol-2-ylmethyl)-3H-1,2-benzothiazole 1,1-dioxide
CID 141144266
6-prop-2-ynyl-5,7-dihydrobenzo[d][2]benzazepine;hydrochloride
CID 3040228
3-ethyl-2,4-dihydro-1λ6,2,3-benzothiadiazine 1,1-dioxide
CID 68700654
5-[(1,1-dioxo-3H-1,2-benzothiazol-2-yl)methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione
CID 46881486
2-butyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one
CID 23612074
2-(3-chloropropyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one;ethene
CID 19074389
2-(1,3-dihydroisoindol-2-yl)-N-prop-2-ynylacetamide
CID 78946000
5-methyl-2-prop-2-ynyl-1,3-dihydroisoindole
CID 123592025

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-ynyl-3H-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 2-prop-2-ynyl-3H-1,2-benzothiazole 1,1-dioxide (CID 118798202) is 2-prop-2-ynyl-3H-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 2-prop-2-ynyl-3H-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 2-prop-2-ynyl-3H-1,2-benzothiazole 1,1-dioxide is C#CCN1Cc2ccccc2S1(=O)=O.
What is the InChIKey of 2-prop-2-ynyl-3H-1,2-benzothiazole 1,1-dioxide?
The InChIKey is VFSSSZORCQBBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2S/c1-2-7-11-8-9-5-3-4-6-10(9)14(11,12)13/h1,3-6H,7-8H2.
What are the key properties of 2-prop-2-ynyl-3H-1,2-benzothiazole 1,1-dioxide?
2-prop-2-ynyl-3H-1,2-benzothiazole 1,1-dioxide has a molecular weight of 207.25 g/mol, XLogP of 0.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-ynyl-3H-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 118798202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).