7-(3-methylbutan-2-yl)-4H-1,4-benzothiazin-3-one

C13H17NOS — CID 163528118

IUPAC7-(3-methylbutan-2-yl)-4H-1,4-benzothiazin-3-one
SMILESCC(C)C(C)c1ccc2c(c1)SCC(=O)N2
InChIInChI=1S/C13H17NOS/c1-8(2)9(3)10-4-5-11-12(6-10)16-7-13(15)14-11/h4-6,8-9H,7H2,1-3H3,(H,14,15)
InChIKeyDQOSZUFXEPFRAJ-UHFFFAOYSA-N
MW235.35 g/mol
LogP3.49
Rot. Bonds2

About 7-(3-methylbutan-2-yl)-4H-1,4-benzothiazin-3-one

7-(3-methylbutan-2-yl)-4H-1,4-benzothiazin-3-one (PubChem CID 163528118) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is 7-(3-methylbutan-2-yl)-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name7-(3-methylbutan-2-yl)-4H-1,4-benzothiazin-3-one
PubChem CID163528118
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Name7-(3-methylbutan-2-yl)-4H-1,4-benzothiazin-3-one
SMILESCC(C)C(C)c1ccc2c(c1)SCC(=O)N2
InChIInChI=1S/C13H17NOS/c1-8(2)9(3)10-4-5-11-12(6-10)16-7-13(15)14-11/h4-6,8-9H,7H2,1-3H3,(H,14,15)
InChIKeyDQOSZUFXEPFRAJ-UHFFFAOYSA-N
XLogP3.49
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

7-(1-amino-3-methylbutan-2-yl)-4H-1,4-benzothiazin-3-one
CID 116994407
2-amino-2-(3-oxo-4H-1,4-benzothiazin-7-yl)acetic acid
CID 116994382
3-methyl-2-[(3-oxo-4H-1,4-benzothiazin-7-yl)methyl]butanenitrile
CID 116998892
6-(4-aminobutan-2-yl)-4H-1,4-benzothiazin-3-one
CID 82496859
6-(1,4-diaminopentyl)-4H-1,4-benzothiazin-3-one
CID 116934368
(3-oxo-4H-1,4-benzothiazin-7-yl)boronic acid
CID 91756091
7-(bromomethyl)-4H-1,4-benzothiazin-3-one
CID 116998901
6-(1-aminopropyl)-4H-1,4-benzothiazin-3-one
CID 82494495
6-[amino(hydroxy)methyl]-4H-1,4-benzothiazin-3-one
CID 116939665
6-[amino(sulfanyl)methyl]-4H-1,4-benzothiazin-3-one
CID 116939513
6-(1-bromo-2-oxopropyl)-4H-1,4-benzothiazin-3-one
CID 116859817
6-[1-(4-methylphenyl)ethylamino]-4H-1,4-benzothiazin-3-one
CID 43723176

Frequently Asked Questions

What is the IUPAC name of 7-(3-methylbutan-2-yl)-4H-1,4-benzothiazin-3-one?
The IUPAC name of 7-(3-methylbutan-2-yl)-4H-1,4-benzothiazin-3-one (CID 163528118) is 7-(3-methylbutan-2-yl)-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 7-(3-methylbutan-2-yl)-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 7-(3-methylbutan-2-yl)-4H-1,4-benzothiazin-3-one is CC(C)C(C)c1ccc2c(c1)SCC(=O)N2.
What is the InChIKey of 7-(3-methylbutan-2-yl)-4H-1,4-benzothiazin-3-one?
The InChIKey is DQOSZUFXEPFRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS/c1-8(2)9(3)10-4-5-11-12(6-10)16-7-13(15)14-11/h4-6,8-9H,7H2,1-3H3,(H,14,15).
What are the key properties of 7-(3-methylbutan-2-yl)-4H-1,4-benzothiazin-3-one?
7-(3-methylbutan-2-yl)-4H-1,4-benzothiazin-3-one has a molecular weight of 235.35 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-methylbutan-2-yl)-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 163528118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).