(4S)-4-ethenyl-2-methyl-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide

C11H13NO2S — CID 125486304

IUPAC(4S)-4-ethenyl-2-methyl-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide
SMILESC=C[C@@H]1CN(C)S(=O)(=O)c2ccccc21
InChIInChI=1S/C11H13NO2S/c1-3-9-8-12(2)15(13,14)11-7-5-4-6-10(9)11/h3-7,9H,1,8H2,2H3/t9-/m1/s1
InChIKeyBNDJNYFWDAXQIX-SECBINFHSA-N
MW223.30 g/mol
LogP1.59
Rot. Bonds1

About (4S)-4-ethenyl-2-methyl-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide

(4S)-4-ethenyl-2-methyl-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide (PubChem CID 125486304) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is (4S)-4-ethenyl-2-methyl-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide.

Molecular Properties

Compound Name(4S)-4-ethenyl-2-methyl-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide
PubChem CID125486304
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Name(4S)-4-ethenyl-2-methyl-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide
SMILESC=C[C@@H]1CN(C)S(=O)(=O)c2ccccc21
InChIInChI=1S/C11H13NO2S/c1-3-9-8-12(2)15(13,14)11-7-5-4-6-10(9)11/h3-7,9H,1,8H2,2H3/t9-/m1/s1
InChIKeyBNDJNYFWDAXQIX-SECBINFHSA-N
XLogP1.59
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-ethenyl-2-methyl-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide
CID 102192227
1,1-dioxo-2,3-dihydro-1-benzothiophene-3-carbaldehyde
CID 117199416
4-(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)phenol
CID 510585
(4S)-4-methyl-3,4-dihydro-2H-thiochromene 1,1-dioxide
CID 840171
(1R)-3-ethenyl-2,3-dihydro-1H-inden-1-ol
CID 58714111
azane;11-chloro-6-methyl-11H-benzo[c][1,2]benzothiazepine 5,5-dioxide;6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine;6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-ol
CID 159333867
9lambda6,18lambda6-dithiapentacyclo[9.7.0.02,10.03,8.012,17]octadeca-3,5,7,12,14,16-hexaene 9,9,18,18-tetraoxide
CID 822348
(4S)-2-methyl-4-(2-methylphenyl)-1,2,5-thiadiazolidine 1,1-dioxide
CID 138857823
N-butyl-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine
CID 159744266
benzyl 2-methyl-1,1-dioxo-3,4-dihydrothieno[2,3-e]thiazine-4-carboxylate
CID 166866844
(10S,11R)-11-methyl-2λ6-thia-1-azatricyclo[8.2.1.03,8]trideca-3,5,7-triene 2,2-dioxide
CID 134858524
2-methyl-3-prop-2-enoxy-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 131853874

Frequently Asked Questions

What is the IUPAC name of (4S)-4-ethenyl-2-methyl-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide?
The IUPAC name of (4S)-4-ethenyl-2-methyl-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide (CID 125486304) is (4S)-4-ethenyl-2-methyl-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide.
What is the SMILES notation for (4S)-4-ethenyl-2-methyl-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide?
The canonical SMILES for (4S)-4-ethenyl-2-methyl-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide is C=C[C@@H]1CN(C)S(=O)(=O)c2ccccc21.
What is the InChIKey of (4S)-4-ethenyl-2-methyl-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide?
The InChIKey is BNDJNYFWDAXQIX-SECBINFHSA-N. The full InChI is InChI=1S/C11H13NO2S/c1-3-9-8-12(2)15(13,14)11-7-5-4-6-10(9)11/h3-7,9H,1,8H2,2H3/t9-/m1/s1.
What are the key properties of (4S)-4-ethenyl-2-methyl-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide?
(4S)-4-ethenyl-2-methyl-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide has a molecular weight of 223.30 g/mol, XLogP of 1.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-ethenyl-2-methyl-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide is sourced from PubChem (CID 125486304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).