[3-(3,4-dihydro-2H-1,4-benzothiazin-7-ylmethyl)oxetan-3-yl]methanol

C13H17NO2S — CID 116999086

IUPAC[3-(3,4-dihydro-2H-1,4-benzothiazin-7-ylmethyl)oxetan-3-yl]methanol
SMILESOCC1(Cc2ccc3c(c2)SCCN3)COC1
InChIInChI=1S/C13H17NO2S/c15-7-13(8-16-9-13)6-10-1-2-11-12(5-10)17-4-3-14-11/h1-2,5,14-15H,3-4,6-9H2
InChIKeyAJNRGNPBRZSZFV-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.76
Rot. Bonds3

About [3-(3,4-dihydro-2H-1,4-benzothiazin-7-ylmethyl)oxetan-3-yl]methanol

[3-(3,4-dihydro-2H-1,4-benzothiazin-7-ylmethyl)oxetan-3-yl]methanol (PubChem CID 116999086) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is [3-(3,4-dihydro-2H-1,4-benzothiazin-7-ylmethyl)oxetan-3-yl]methanol.

Molecular Properties

Compound Name[3-(3,4-dihydro-2H-1,4-benzothiazin-7-ylmethyl)oxetan-3-yl]methanol
PubChem CID116999086
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name[3-(3,4-dihydro-2H-1,4-benzothiazin-7-ylmethyl)oxetan-3-yl]methanol
SMILESOCC1(Cc2ccc3c(c2)SCCN3)COC1
InChIInChI=1S/C13H17NO2S/c15-7-13(8-16-9-13)6-10-1-2-11-12(5-10)17-4-3-14-11/h1-2,5,14-15H,3-4,6-9H2
InChIKeyAJNRGNPBRZSZFV-UHFFFAOYSA-N
XLogP1.76
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

7-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-4H-1,4-benzothiazin-3-one
CID 116998884
1-(3,4-dihydro-2H-1,4-benzothiazin-7-ylmethyl)cyclopropan-1-amine
CID 116999100
1-[1-(3,4-dihydro-2H-1,4-benzothiazin-7-ylmethyl)cyclopropyl]-N-methylmethanamine
CID 116999077
1-(3,4-dihydro-2H-1,4-benzothiazin-7-ylmethyl)cyclobutane-1-carbonitrile
CID 116999078
2-(3,4-dihydro-2H-1,4-benzothiazin-7-ylmethyl)butan-1-ol
CID 116999090
[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)oxetan-3-yl]methanol
CID 116930311
[3-[(3-chloro-4-fluorophenyl)methyl]oxetan-3-yl]methanol
CID 116930381
3-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)oxetane-3-carbonitrile
CID 116999004
1-[1-(3,4-dihydro-2H-1,4-benzothiazin-6-ylmethyl)cyclobutyl]-N-methylmethanamine
CID 116999282
7-(piperidin-2-ylmethyl)-3,4-dihydro-2H-1,4-benzothiazine
CID 116998930
[1-(3,4-dihydro-2H-thiochromen-6-ylmethyl)cyclopropyl]methanol
CID 116928916
[3-[(1-methyl-2,3-dihydroindol-5-yl)methyl]oxetan-3-yl]methanol
CID 116997114

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dihydro-2H-1,4-benzothiazin-7-ylmethyl)oxetan-3-yl]methanol?
The IUPAC name of [3-(3,4-dihydro-2H-1,4-benzothiazin-7-ylmethyl)oxetan-3-yl]methanol (CID 116999086) is [3-(3,4-dihydro-2H-1,4-benzothiazin-7-ylmethyl)oxetan-3-yl]methanol.
What is the SMILES notation for [3-(3,4-dihydro-2H-1,4-benzothiazin-7-ylmethyl)oxetan-3-yl]methanol?
The canonical SMILES for [3-(3,4-dihydro-2H-1,4-benzothiazin-7-ylmethyl)oxetan-3-yl]methanol is OCC1(Cc2ccc3c(c2)SCCN3)COC1.
What is the InChIKey of [3-(3,4-dihydro-2H-1,4-benzothiazin-7-ylmethyl)oxetan-3-yl]methanol?
The InChIKey is AJNRGNPBRZSZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c15-7-13(8-16-9-13)6-10-1-2-11-12(5-10)17-4-3-14-11/h1-2,5,14-15H,3-4,6-9H2.
What are the key properties of [3-(3,4-dihydro-2H-1,4-benzothiazin-7-ylmethyl)oxetan-3-yl]methanol?
[3-(3,4-dihydro-2H-1,4-benzothiazin-7-ylmethyl)oxetan-3-yl]methanol has a molecular weight of 251.35 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dihydro-2H-1,4-benzothiazin-7-ylmethyl)oxetan-3-yl]methanol is sourced from PubChem (CID 116999086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).