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

C13H17NO2S — CID 116994582

IUPAC7-(1-hydroxybutan-2-yl)-2-methyl-4H-1,4-benzothiazin-3-one
SMILESCCC(CO)c1ccc2c(c1)SC(C)C(=O)N2
InChIInChI=1S/C13H17NO2S/c1-3-9(7-15)10-4-5-11-12(6-10)17-8(2)13(16)14-11/h4-6,8-9,15H,3,7H2,1-2H3,(H,14,16)
InChIKeyDOUZNYRECQJMHZ-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.61
Rot. Bonds3

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

7-(1-hydroxybutan-2-yl)-2-methyl-4H-1,4-benzothiazin-3-one (PubChem CID 116994582) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 7-(1-hydroxybutan-2-yl)-2-methyl-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name7-(1-hydroxybutan-2-yl)-2-methyl-4H-1,4-benzothiazin-3-one
PubChem CID116994582
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name7-(1-hydroxybutan-2-yl)-2-methyl-4H-1,4-benzothiazin-3-one
SMILESCCC(CO)c1ccc2c(c1)SC(C)C(=O)N2
InChIInChI=1S/C13H17NO2S/c1-3-9(7-15)10-4-5-11-12(6-10)17-8(2)13(16)14-11/h4-6,8-9,15H,3,7H2,1-2H3,(H,14,16)
InChIKeyDOUZNYRECQJMHZ-UHFFFAOYSA-N
XLogP2.61
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)butanenitrile
CID 116994586
6-[2-(hydroxymethyl)butyl]-2-methyl-4H-1,4-benzothiazin-3-one
CID 116930804
2-methyl-4H-1,4-benzothiazin-3-one;propane
CID 143681564
6-(1-amino-4-hydroxybutyl)-2-methyl-4H-1,4-benzothiazin-3-one
CID 116861466
6-(1-hydroxybutan-2-yl)-3,4-dihydro-1H-quinolin-2-one
CID 116964107
6-(1-amino-2-chloroethyl)-2-methyl-4H-1,4-benzothiazin-3-one
CID 116937588
2-(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)cyclopropane-1-carboxylic acid
CID 116994547
2,6,7-trimethyl-4H-1,4-benzothiazin-3-one
CID 84620961
3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]-N-(4-propan-2-ylphenyl)propanamide
CID 126459644
2-(methylamino)-2-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)acetic acid
CID 82487029
7-(1-hydroxybutan-2-yl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 116995119
2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-1,4-benzothiazin-3-one
CID 71118759

Frequently Asked Questions

What is the IUPAC name of 7-(1-hydroxybutan-2-yl)-2-methyl-4H-1,4-benzothiazin-3-one?
The IUPAC name of 7-(1-hydroxybutan-2-yl)-2-methyl-4H-1,4-benzothiazin-3-one (CID 116994582) is 7-(1-hydroxybutan-2-yl)-2-methyl-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 7-(1-hydroxybutan-2-yl)-2-methyl-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 7-(1-hydroxybutan-2-yl)-2-methyl-4H-1,4-benzothiazin-3-one is CCC(CO)c1ccc2c(c1)SC(C)C(=O)N2.
What is the InChIKey of 7-(1-hydroxybutan-2-yl)-2-methyl-4H-1,4-benzothiazin-3-one?
The InChIKey is DOUZNYRECQJMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-3-9(7-15)10-4-5-11-12(6-10)17-8(2)13(16)14-11/h4-6,8-9,15H,3,7H2,1-2H3,(H,14,16).
What are the key properties of 7-(1-hydroxybutan-2-yl)-2-methyl-4H-1,4-benzothiazin-3-one?
7-(1-hydroxybutan-2-yl)-2-methyl-4H-1,4-benzothiazin-3-one has a molecular weight of 251.35 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-hydroxybutan-2-yl)-2-methyl-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 116994582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).