3,4-dihydro-2H-1,4-benzothiazine-7-carbaldehyde

C9H9NOS — CID 116998957

IUPAC3,4-dihydro-2H-1,4-benzothiazine-7-carbaldehyde
SMILESO=Cc1ccc2c(c1)SCCN2
InChIInChI=1S/C9H9NOS/c11-6-7-1-2-8-9(5-7)12-4-3-10-8/h1-2,5-6,10H,3-4H2
InChIKeyBYFLGRFMFODPRV-UHFFFAOYSA-N
MW179.24 g/mol
LogP2.02
Rot. Bonds1

About 3,4-dihydro-2H-1,4-benzothiazine-7-carbaldehyde

3,4-dihydro-2H-1,4-benzothiazine-7-carbaldehyde (PubChem CID 116998957) has the molecular formula C9H9NOS and a molecular weight of 179.24 g/mol. Its IUPAC name is 3,4-dihydro-2H-1,4-benzothiazine-7-carbaldehyde.

Molecular Properties

Compound Name3,4-dihydro-2H-1,4-benzothiazine-7-carbaldehyde
PubChem CID116998957
Molecular FormulaC9H9NOS
Molecular Weight179.24 g/mol
Exact Mass179.04
IUPAC Name3,4-dihydro-2H-1,4-benzothiazine-7-carbaldehyde
SMILESO=Cc1ccc2c(c1)SCCN2
InChIInChI=1S/C9H9NOS/c11-6-7-1-2-8-9(5-7)12-4-3-10-8/h1-2,5-6,10H,3-4H2
InChIKeyBYFLGRFMFODPRV-UHFFFAOYSA-N
XLogP2.02
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-oxo-2,3-dihydro-1H-quinoline-6-carbaldehyde
CID 82411274
3,4-dihydro-2H-1,4-benzothiazine-7-carboxylic acid
CID 11389961
[1-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)cyclopropyl]methanamine
CID 116998995
3-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)aniline
CID 116998933
2-amino-2-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)ethanol
CID 116998988
3-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)-2-methylpropanoic acid
CID 116998953
3,4-dihydro-2H-1,4-benzothiazin-6-amine;3,4-dihydro-2H-1,4-benzothiazin-7-amine;3,4-dihydro-2H-1,4-benzoxazin-7-amine
CID 158162839
3-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)oxetane-3-carbonitrile
CID 116999004
2-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)morpholine
CID 116998976
8-chloro-3,4-dihydro-2H-1,4-benzothiazepin-5-one
CID 14670718
7-(piperidin-2-ylmethyl)-3,4-dihydro-2H-1,4-benzothiazine
CID 116998930
4-(3,4-dihydro-2H-1,4-benzoxazin-7-ylmethyl)benzaldehyde
CID 166541088

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-1,4-benzothiazine-7-carbaldehyde?
The IUPAC name of 3,4-dihydro-2H-1,4-benzothiazine-7-carbaldehyde (CID 116998957) is 3,4-dihydro-2H-1,4-benzothiazine-7-carbaldehyde.
What is the SMILES notation for 3,4-dihydro-2H-1,4-benzothiazine-7-carbaldehyde?
The canonical SMILES for 3,4-dihydro-2H-1,4-benzothiazine-7-carbaldehyde is O=Cc1ccc2c(c1)SCCN2.
What is the InChIKey of 3,4-dihydro-2H-1,4-benzothiazine-7-carbaldehyde?
The InChIKey is BYFLGRFMFODPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NOS/c11-6-7-1-2-8-9(5-7)12-4-3-10-8/h1-2,5-6,10H,3-4H2.
What are the key properties of 3,4-dihydro-2H-1,4-benzothiazine-7-carbaldehyde?
3,4-dihydro-2H-1,4-benzothiazine-7-carbaldehyde has a molecular weight of 179.24 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-1,4-benzothiazine-7-carbaldehyde is sourced from PubChem (CID 116998957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).