2-(3-chloropropyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one;ethene

C13H16ClNO3S — CID 19074389

IUPAC2-(3-chloropropyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one;ethene
SMILESC=C.O=C1CN(CCCCl)S(=O)(=O)c2ccccc21
InChIInChI=1S/C11H12ClNO3S.C2H4/c12-6-3-7-13-8-10(14)9-4-1-2-5-11(9)17(13,15)16;1-2/h1-2,4-5H,3,6-8H2;1-2H2
InChIKeyYSOFDGJZHBTZBN-UHFFFAOYSA-N
MW301.80 g/mol
LogP2.30
Rot. Bonds3

About 2-(3-chloropropyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one;ethene

2-(3-chloropropyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one;ethene (PubChem CID 19074389) has the molecular formula C13H16ClNO3S and a molecular weight of 301.80 g/mol. Its IUPAC name is 2-(3-chloropropyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one;ethene.

Molecular Properties

Compound Name2-(3-chloropropyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one;ethene
PubChem CID19074389
Molecular FormulaC13H16ClNO3S
Molecular Weight301.80 g/mol
Exact Mass301.05
IUPAC Name2-(3-chloropropyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one;ethene
SMILESC=C.O=C1CN(CCCCl)S(=O)(=O)c2ccccc21
InChIInChI=1S/C11H12ClNO3S.C2H4/c12-6-3-7-13-8-10(14)9-4-1-2-5-11(9)17(13,15)16;1-2/h1-2,4-5H,3,6-8H2;1-2H2
InChIKeyYSOFDGJZHBTZBN-UHFFFAOYSA-N
XLogP2.30
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one
CID 23612074
2-(3-morpholin-4-ylpropyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one
CID 19074376
2-[3-[benzyl(butyl)amino]propyl]-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one;hydrochloride
CID 19074392
2-(3-chloro-1-phenylpropyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one;ethene
CID 19074410
2-(5-chloropentyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 43168516
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'-(4-chlorobutyl)spiro[1,3-dioxolane-2,4'-3H-1λ6,2-benzothiazine] 1',1'-dioxide
CID 18759884
2-(4-chlorobutyl)-4,4,5-trimethoxy-3H-1lambda6,2-benzothiazine 1,1-dioxide
CID 18759879
(4Z)-2-benzyl-4-benzylidene-3H-1λ6,2-benzothiazine 1,1-dioxide
CID 132527658
4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoic acid
CID 6473224
2-prop-2-ynyl-3H-1,2-benzothiazole 1,1-dioxide
CID 118798202

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloropropyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one;ethene?
The IUPAC name of 2-(3-chloropropyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one;ethene (CID 19074389) is 2-(3-chloropropyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one;ethene.
What is the SMILES notation for 2-(3-chloropropyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one;ethene?
The canonical SMILES for 2-(3-chloropropyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one;ethene is C=C.O=C1CN(CCCCl)S(=O)(=O)c2ccccc21.
What is the InChIKey of 2-(3-chloropropyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one;ethene?
The InChIKey is YSOFDGJZHBTZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO3S.C2H4/c12-6-3-7-13-8-10(14)9-4-1-2-5-11(9)17(13,15)16;1-2/h1-2,4-5H,3,6-8H2;1-2H2.
What are the key properties of 2-(3-chloropropyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one;ethene?
2-(3-chloropropyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one;ethene has a molecular weight of 301.80 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloropropyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one;ethene is sourced from PubChem (CID 19074389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).