4H-1,4-benzothiazin-3-one;molecular hydrogen;propane

C11H17NOS — CID 144540149

IUPAC4H-1,4-benzothiazin-3-one;molecular hydrogen;propane
SMILESCCC.O=C1CSc2ccccc2N1.[H][H]
InChIInChI=1S/C8H7NOS.C3H8.H2/c10-8-5-11-7-4-2-1-3-6(7)9-8;1-3-2;/h1-4H,5H2,(H,9,10);3H2,1-2H3;1H
InChIKeyDSRJSLDTKBHDRJ-UHFFFAOYSA-N
MW211.33 g/mol
LogP3.39
Rot. Bonds

About 4H-1,4-benzothiazin-3-one;molecular hydrogen;propane

4H-1,4-benzothiazin-3-one;molecular hydrogen;propane (PubChem CID 144540149) has the molecular formula C11H17NOS and a molecular weight of 211.33 g/mol. Its IUPAC name is 4H-1,4-benzothiazin-3-one;molecular hydrogen;propane.

Molecular Properties

Compound Name4H-1,4-benzothiazin-3-one;molecular hydrogen;propane
PubChem CID144540149
Molecular FormulaC11H17NOS
Molecular Weight211.33 g/mol
Exact Mass211.10
IUPAC Name4H-1,4-benzothiazin-3-one;molecular hydrogen;propane
SMILESCCC.O=C1CSc2ccccc2N1.[H][H]
InChIInChI=1S/C8H7NOS.C3H8.H2/c10-8-5-11-7-4-2-1-3-6(7)9-8;1-3-2;/h1-4H,5H2,(H,9,10);3H2,1-2H3;1H
InChIKeyDSRJSLDTKBHDRJ-UHFFFAOYSA-N
XLogP3.39
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-(ethylamino)-4H-1,4-benzothiazin-3-one
CID 43229079
6-(1,1-difluoropropyl)-4H-1,4-benzothiazin-3-one
CID 116841301
6-(1-aminopropyl)-4H-1,4-benzothiazin-3-one
CID 82494495
7-(bromomethyl)-4H-1,4-benzothiazin-3-one
CID 116998901
6-benzoyl-4H-1,4-benzothiazin-3-one
CID 11958353
6-iodo-4H-1,4-benzothiazin-3-one
CID 90281504
7-octoxy-4H-1,4-benzothiazin-3-one
CID 45257676
N,N-diethyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 20967217
7-(1-amino-2-methylpropan-2-yl)-4H-1,4-benzothiazin-3-one
CID 116994315
7-(3-methylbutan-2-yl)-4H-1,4-benzothiazin-3-one
CID 163528118
2-methyl-4H-1,4-benzothiazin-3-one;propane
CID 143681564
N-ethyl-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 134023514

Frequently Asked Questions

What is the IUPAC name of 4H-1,4-benzothiazin-3-one;molecular hydrogen;propane?
The IUPAC name of 4H-1,4-benzothiazin-3-one;molecular hydrogen;propane (CID 144540149) is 4H-1,4-benzothiazin-3-one;molecular hydrogen;propane.
What is the SMILES notation for 4H-1,4-benzothiazin-3-one;molecular hydrogen;propane?
The canonical SMILES for 4H-1,4-benzothiazin-3-one;molecular hydrogen;propane is CCC.O=C1CSc2ccccc2N1.[H][H].
What is the InChIKey of 4H-1,4-benzothiazin-3-one;molecular hydrogen;propane?
The InChIKey is DSRJSLDTKBHDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NOS.C3H8.H2/c10-8-5-11-7-4-2-1-3-6(7)9-8;1-3-2;/h1-4H,5H2,(H,9,10);3H2,1-2H3;1H.
What are the key properties of 4H-1,4-benzothiazin-3-one;molecular hydrogen;propane?
4H-1,4-benzothiazin-3-one;molecular hydrogen;propane has a molecular weight of 211.33 g/mol, XLogP of 3.39, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4H-1,4-benzothiazin-3-one;molecular hydrogen;propane is sourced from PubChem (CID 144540149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).