2-methyl-4H-1,4-benzothiazin-3-one;propane

C12H17NOS — CID 143681564

IUPAC2-methyl-4H-1,4-benzothiazin-3-one;propane
SMILESCC1Sc2ccccc2NC1=O.CCC
InChIInChI=1S/C9H9NOS.C3H8/c1-6-9(11)10-7-4-2-3-5-8(7)12-6;1-3-2/h2-6H,1H3,(H,10,11);3H2,1-2H3
InChIKeyJVOMXWPHPTYJEH-UHFFFAOYSA-N
MW223.34 g/mol
LogP3.54
Rot. Bonds

About 2-methyl-4H-1,4-benzothiazin-3-one;propane

2-methyl-4H-1,4-benzothiazin-3-one;propane (PubChem CID 143681564) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is 2-methyl-4H-1,4-benzothiazin-3-one;propane.

Molecular Properties

Compound Name2-methyl-4H-1,4-benzothiazin-3-one;propane
PubChem CID143681564
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name2-methyl-4H-1,4-benzothiazin-3-one;propane
SMILESCC1Sc2ccccc2NC1=O.CCC
InChIInChI=1S/C9H9NOS.C3H8/c1-6-9(11)10-7-4-2-3-5-8(7)12-6;1-3-2/h2-6H,1H3,(H,10,11);3H2,1-2H3
InChIKeyJVOMXWPHPTYJEH-UHFFFAOYSA-N
XLogP3.54
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-4H-1,4-benzothiazine-3-thione
CID 84614586
N-ethyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 729474
6-(2-aminobutan-2-yl)-2-methyl-4H-1,4-benzothiazin-3-one
CID 82480963
2-(3-oxo-4H-1,4-benzothiazin-2-yl)propanoate
CID 78429784
(2R,3R)-3-[(1R)-1-hydroxyethyl]-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 10799894
7-(1-hydroxybutan-2-yl)-2-methyl-4H-1,4-benzothiazin-3-one
CID 116994582
ethyl 2-hydroxy-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 69004783
2,5-dimethyl-4H-1,4-benzothiazin-3-one
CID 84619183
(2S)-2-[1-methyl-5-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]pyrrol-2-yl]-4H-1,4-benzothiazin-3-one
CID 2470520
N'-[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]propanehydrazide
CID 770317
2-(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)butanenitrile
CID 116994586
[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]methyl acetate
CID 676908

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4H-1,4-benzothiazin-3-one;propane?
The IUPAC name of 2-methyl-4H-1,4-benzothiazin-3-one;propane (CID 143681564) is 2-methyl-4H-1,4-benzothiazin-3-one;propane.
What is the SMILES notation for 2-methyl-4H-1,4-benzothiazin-3-one;propane?
The canonical SMILES for 2-methyl-4H-1,4-benzothiazin-3-one;propane is CC1Sc2ccccc2NC1=O.CCC.
What is the InChIKey of 2-methyl-4H-1,4-benzothiazin-3-one;propane?
The InChIKey is JVOMXWPHPTYJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NOS.C3H8/c1-6-9(11)10-7-4-2-3-5-8(7)12-6;1-3-2/h2-6H,1H3,(H,10,11);3H2,1-2H3.
What are the key properties of 2-methyl-4H-1,4-benzothiazin-3-one;propane?
2-methyl-4H-1,4-benzothiazin-3-one;propane has a molecular weight of 223.34 g/mol, XLogP of 3.54, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4H-1,4-benzothiazin-3-one;propane is sourced from PubChem (CID 143681564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).