2-prop-2-enylsulfonyl-1,3-benzothiazole

C10H9NO2S2 — CID 701066

IUPAC2-prop-2-enylsulfonyl-1,3-benzothiazole
SMILESC=CCS(=O)(=O)c1nc2ccccc2s1
InChIInChI=1S/C10H9NO2S2/c1-2-7-15(12,13)10-11-8-5-3-4-6-9(8)14-10/h2-6H,1,7H2
InChIKeyLLETVIRFTRIQGN-UHFFFAOYSA-N
MW239.32 g/mol
LogP2.26
Rot. Bonds3

About 2-prop-2-enylsulfonyl-1,3-benzothiazole

2-prop-2-enylsulfonyl-1,3-benzothiazole (PubChem CID 701066) has the molecular formula C10H9NO2S2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 2-prop-2-enylsulfonyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-prop-2-enylsulfonyl-1,3-benzothiazole
PubChem CID701066
Molecular FormulaC10H9NO2S2
Molecular Weight239.32 g/mol
Exact Mass239.01
IUPAC Name2-prop-2-enylsulfonyl-1,3-benzothiazole
SMILESC=CCS(=O)(=O)c1nc2ccccc2s1
InChIInChI=1S/C10H9NO2S2/c1-2-7-15(12,13)10-11-8-5-3-4-6-9(8)14-10/h2-6H,1,7H2
InChIKeyLLETVIRFTRIQGN-UHFFFAOYSA-N
XLogP2.26
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2Z,4E)-3-methylhexa-2,4-dienyl]sulfonyl-1,3-benzothiazole
CID 135132913
2-[1,3-benzothiazol-2-ylsulfonyl(dideuterio)methyl]-1,3-benzothiazole
CID 56955628
2-(cyclopropylmethylsulfonyl)-1,3-benzothiazole
CID 18697962
2-(1,3-benzothiazol-2-ylsulfonyl)-1-[4-[2-(1,3-benzothiazol-2-ylsulfonyl)acetyl]phenyl]ethanone
CID 3530189
(E)-5-(1,3-benzothiazol-2-ylsulfonyl)pent-2-en-1-ol
CID 46177813
N-[2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoroethyl]prop-2-en-1-amine
CID 44604973
N-(1,3-benzothiazol-2-ylsulfonyl)-N-prop-2-enylacetamide
CID 175248868
2-[(5-methylpyrimidin-2-yl)methylsulfonyl]-1,3-benzothiazole
CID 165097232
potassium;1,3-benzothiazole-2-sulfonate;hydrate
CID 44726049
1,3-benzothiazole-2-sulfonohydrazide
CID 163739886
2-[(5-chloro-2-pyridinyl)methylsulfonyl]-1,3-benzothiazole
CID 126523881
2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1,3-benzothiazole
CID 102052715

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enylsulfonyl-1,3-benzothiazole?
The IUPAC name of 2-prop-2-enylsulfonyl-1,3-benzothiazole (CID 701066) is 2-prop-2-enylsulfonyl-1,3-benzothiazole.
What is the SMILES notation for 2-prop-2-enylsulfonyl-1,3-benzothiazole?
The canonical SMILES for 2-prop-2-enylsulfonyl-1,3-benzothiazole is C=CCS(=O)(=O)c1nc2ccccc2s1.
What is the InChIKey of 2-prop-2-enylsulfonyl-1,3-benzothiazole?
The InChIKey is LLETVIRFTRIQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2S2/c1-2-7-15(12,13)10-11-8-5-3-4-6-9(8)14-10/h2-6H,1,7H2.
What are the key properties of 2-prop-2-enylsulfonyl-1,3-benzothiazole?
2-prop-2-enylsulfonyl-1,3-benzothiazole has a molecular weight of 239.32 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enylsulfonyl-1,3-benzothiazole is sourced from PubChem (CID 701066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).