[(3S)-1,1-dioxo-3-prop-2-enyl-2H-1,2-benzothiazol-3-yl]methanol

C11H13NO3S — CID 134961236

IUPAC[(3S)-1,1-dioxo-3-prop-2-enyl-2H-1,2-benzothiazol-3-yl]methanol
SMILESC=CC[C@]1(CO)NS(=O)(=O)c2ccccc21
InChIInChI=1S/C11H13NO3S/c1-2-7-11(8-13)9-5-3-4-6-10(9)16(14,15)12-11/h2-6,12-13H,1,7-8H2/t11-/m1/s1
InChIKeyYHURPSIQWMBWDD-LLVKDONJSA-N
MW239.30 g/mol
LogP0.74
Rot. Bonds3

About [(3S)-1,1-dioxo-3-prop-2-enyl-2H-1,2-benzothiazol-3-yl]methanol

[(3S)-1,1-dioxo-3-prop-2-enyl-2H-1,2-benzothiazol-3-yl]methanol (PubChem CID 134961236) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is [(3S)-1,1-dioxo-3-prop-2-enyl-2H-1,2-benzothiazol-3-yl]methanol.

Molecular Properties

Compound Name[(3S)-1,1-dioxo-3-prop-2-enyl-2H-1,2-benzothiazol-3-yl]methanol
PubChem CID134961236
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name[(3S)-1,1-dioxo-3-prop-2-enyl-2H-1,2-benzothiazol-3-yl]methanol
SMILESC=CC[C@]1(CO)NS(=O)(=O)c2ccccc21
InChIInChI=1S/C11H13NO3S/c1-2-7-11(8-13)9-5-3-4-6-10(9)16(14,15)12-11/h2-6,12-13H,1,7-8H2/t11-/m1/s1
InChIKeyYHURPSIQWMBWDD-LLVKDONJSA-N
XLogP0.74
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(hydroxyamino)-1,1-dioxo-2H-1,2-benzothiazol-3-ol
CID 131842760
(10-oxo-9-prop-2-enylthioxanthen-9-yl)methanol
CID 125463645
3-hydroxy-3-prop-2-enyl-2H-isoindol-1-one
CID 14902933
2-(9-prop-2-enylfluoren-9-yl)ethanol
CID 11391058
(3R)-3-(3,5-dimethylphenyl)-3-phenyl-2H-1,2-benzothiazole 1,1-dioxide
CID 177415708
3-(hydroxymethyl)-1-methyl-3-prop-2-enylindol-2-one
CID 132572568
1,1-dioxo-N-prop-2-enyl-4H-1λ6,2,4-benzothiadiazin-3-imine
CID 135452016
spiro[1,2-dihydroindene-3,3'-2,4-dihydro-1λ6,2-benzothiazine] 1',1'-dioxide
CID 10660804
3-(hydroxymethyl)-1,3-bis(prop-2-enyl)indol-2-one
CID 132572570
(7R)-7-prop-2-enylbicyclo[4.2.0]octa-1,3,5-trien-7-ol
CID 100988172
(3S)-3-cyclohexyl-3-methyl-2H-1,2-benzothiazole 1,1-dioxide
CID 10706827
N-benzyl-N-methylsulfonyl-2,2-dioxo-1-prop-2-enyl-3H-2-benzothiophene-1-carboxamide
CID 162415417

Frequently Asked Questions

What is the IUPAC name of [(3S)-1,1-dioxo-3-prop-2-enyl-2H-1,2-benzothiazol-3-yl]methanol?
The IUPAC name of [(3S)-1,1-dioxo-3-prop-2-enyl-2H-1,2-benzothiazol-3-yl]methanol (CID 134961236) is [(3S)-1,1-dioxo-3-prop-2-enyl-2H-1,2-benzothiazol-3-yl]methanol.
What is the SMILES notation for [(3S)-1,1-dioxo-3-prop-2-enyl-2H-1,2-benzothiazol-3-yl]methanol?
The canonical SMILES for [(3S)-1,1-dioxo-3-prop-2-enyl-2H-1,2-benzothiazol-3-yl]methanol is C=CC[C@]1(CO)NS(=O)(=O)c2ccccc21.
What is the InChIKey of [(3S)-1,1-dioxo-3-prop-2-enyl-2H-1,2-benzothiazol-3-yl]methanol?
The InChIKey is YHURPSIQWMBWDD-LLVKDONJSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-2-7-11(8-13)9-5-3-4-6-10(9)16(14,15)12-11/h2-6,12-13H,1,7-8H2/t11-/m1/s1.
What are the key properties of [(3S)-1,1-dioxo-3-prop-2-enyl-2H-1,2-benzothiazol-3-yl]methanol?
[(3S)-1,1-dioxo-3-prop-2-enyl-2H-1,2-benzothiazol-3-yl]methanol has a molecular weight of 239.30 g/mol, XLogP of 0.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1,1-dioxo-3-prop-2-enyl-2H-1,2-benzothiazol-3-yl]methanol is sourced from PubChem (CID 134961236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).