6-[2-(hydroxymethyl)butyl]-2-methyl-4H-1,4-benzothiazin-3-one

C14H19NO2S — CID 116930804

IUPAC6-[2-(hydroxymethyl)butyl]-2-methyl-4H-1,4-benzothiazin-3-one
SMILESCCC(CO)Cc1ccc2c(c1)NC(=O)C(C)S2
InChIInChI=1S/C14H19NO2S/c1-3-10(8-16)6-11-4-5-13-12(7-11)15-14(17)9(2)18-13/h4-5,7,9-10,16H,3,6,8H2,1-2H3,(H,15,17)
InChIKeyIVPHVDDHNOUIRU-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.68
Rot. Bonds4

About 6-[2-(hydroxymethyl)butyl]-2-methyl-4H-1,4-benzothiazin-3-one

6-[2-(hydroxymethyl)butyl]-2-methyl-4H-1,4-benzothiazin-3-one (PubChem CID 116930804) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 6-[2-(hydroxymethyl)butyl]-2-methyl-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-[2-(hydroxymethyl)butyl]-2-methyl-4H-1,4-benzothiazin-3-one
PubChem CID116930804
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name6-[2-(hydroxymethyl)butyl]-2-methyl-4H-1,4-benzothiazin-3-one
SMILESCCC(CO)Cc1ccc2c(c1)NC(=O)C(C)S2
InChIInChI=1S/C14H19NO2S/c1-3-10(8-16)6-11-4-5-13-12(7-11)15-14(17)9(2)18-13/h4-5,7,9-10,16H,3,6,8H2,1-2H3,(H,15,17)
InChIKeyIVPHVDDHNOUIRU-UHFFFAOYSA-N
XLogP2.68
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-(3-amino-2-methylpropyl)-2-methyl-4H-1,4-benzothiazin-3-one
CID 116924753
ethyl 2-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)acetate
CID 116932089
2-methyl-6-[[methyl(propan-2-yl)amino]methyl]-4H-1,4-benzothiazin-3-one
CID 117044059
1-methyl-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)methyl]urea
CID 115169162
4-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)butanenitrile
CID 82479571
7-(1-hydroxybutan-2-yl)-2-methyl-4H-1,4-benzothiazin-3-one
CID 116994582
2,2-dimethyl-3-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)propanenitrile
CID 116927683
N-cyclopentyl-2-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)acetamide
CID 110771581
2-methyl-6-[2-(sulfanylmethylamino)ethyl]-4H-1,4-benzothiazin-3-one
CID 115228289
6-[(hydrazinylmethylamino)methyl]-2-methyl-4H-1,4-benzothiazin-3-one
CID 115260828
6-[2-(aminomethylamino)ethyl]-2-methyl-4H-1,4-benzothiazin-3-one
CID 115226094
6-(1-amino-4-hydroxybutyl)-2-methyl-4H-1,4-benzothiazin-3-one
CID 116861466

Frequently Asked Questions

What is the IUPAC name of 6-[2-(hydroxymethyl)butyl]-2-methyl-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-[2-(hydroxymethyl)butyl]-2-methyl-4H-1,4-benzothiazin-3-one (CID 116930804) is 6-[2-(hydroxymethyl)butyl]-2-methyl-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-[2-(hydroxymethyl)butyl]-2-methyl-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-[2-(hydroxymethyl)butyl]-2-methyl-4H-1,4-benzothiazin-3-one is CCC(CO)Cc1ccc2c(c1)NC(=O)C(C)S2.
What is the InChIKey of 6-[2-(hydroxymethyl)butyl]-2-methyl-4H-1,4-benzothiazin-3-one?
The InChIKey is IVPHVDDHNOUIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-3-10(8-16)6-11-4-5-13-12(7-11)15-14(17)9(2)18-13/h4-5,7,9-10,16H,3,6,8H2,1-2H3,(H,15,17).
What are the key properties of 6-[2-(hydroxymethyl)butyl]-2-methyl-4H-1,4-benzothiazin-3-one?
6-[2-(hydroxymethyl)butyl]-2-methyl-4H-1,4-benzothiazin-3-one has a molecular weight of 265.38 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(hydroxymethyl)butyl]-2-methyl-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 116930804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).