3-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)oxetane-3-carbonitrile

C12H12N2OS — CID 116999004

IUPAC3-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)oxetane-3-carbonitrile
SMILESN#CC1(c2ccc3c(c2)SCCN3)COC1
InChIInChI=1S/C12H12N2OS/c13-6-12(7-15-8-12)9-1-2-10-11(5-9)16-4-3-14-10/h1-2,5,14H,3-4,7-8H2
InChIKeyUJGQILHNCUBYRW-UHFFFAOYSA-N
MW232.31 g/mol
LogP2.00
Rot. Bonds1

About 3-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)oxetane-3-carbonitrile

3-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)oxetane-3-carbonitrile (PubChem CID 116999004) has the molecular formula C12H12N2OS and a molecular weight of 232.31 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)oxetane-3-carbonitrile.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)oxetane-3-carbonitrile
PubChem CID116999004
Molecular FormulaC12H12N2OS
Molecular Weight232.31 g/mol
Exact Mass232.07
IUPAC Name3-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)oxetane-3-carbonitrile
SMILESN#CC1(c2ccc3c(c2)SCCN3)COC1
InChIInChI=1S/C12H12N2OS/c13-6-12(7-15-8-12)9-1-2-10-11(5-9)16-4-3-14-10/h1-2,5,14H,3-4,7-8H2
InChIKeyUJGQILHNCUBYRW-UHFFFAOYSA-N
XLogP2.00
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dihydro-2H-1,4-benzothiazine-7-carbonitrile
CID 116998965
7-ethyl-3-methyl-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile
CID 84623103
2-(7-ethyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetonitrile
CID 84623105
7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazine-3-carbonitrile
CID 84623106
3-methyl-7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile
CID 84627247
2-(7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetonitrile
CID 84627249
7-tert-butyl-3,4-dihydro-2H-1,4-benzothiazine-3-carbonitrile
CID 84627250
3-(7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propanenitrile
CID 84632570
2-(3-methyl-7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetonitrile
CID 84632571
7-tert-butyl-3-methyl-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile
CID 84632572
2-(7-tert-butyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetonitrile
CID 84632574
(7-tert-butyl-3-methyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)methanol
CID 84634425

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)oxetane-3-carbonitrile?
The IUPAC name of 3-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)oxetane-3-carbonitrile (CID 116999004) is 3-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)oxetane-3-carbonitrile.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)oxetane-3-carbonitrile?
The canonical SMILES for 3-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)oxetane-3-carbonitrile is N#CC1(c2ccc3c(c2)SCCN3)COC1.
What is the InChIKey of 3-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)oxetane-3-carbonitrile?
The InChIKey is UJGQILHNCUBYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2OS/c13-6-12(7-15-8-12)9-1-2-10-11(5-9)16-4-3-14-10/h1-2,5,14H,3-4,7-8H2.
What are the key properties of 3-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)oxetane-3-carbonitrile?
3-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)oxetane-3-carbonitrile has a molecular weight of 232.31 g/mol, XLogP of 2.00, 1 rotatable bonds, 1 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-yl)oxetane-3-carbonitrile is sourced from PubChem (CID 116999004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).