2-chloro-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone

C10H10ClNOS — CID 4962259

IUPAC2-chloro-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
SMILESO=C(CCl)N1CCSc2ccccc21
InChIInChI=1S/C10H10ClNOS/c11-7-10(13)12-5-6-14-9-4-2-1-3-8(9)12/h1-4H,5-7H2
InChIKeyAYFZGNOUGDUMDS-UHFFFAOYSA-N
MW227.72 g/mol
LogP2.36
Rot. Bonds1

About 2-chloro-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone

2-chloro-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone (PubChem CID 4962259) has the molecular formula C10H10ClNOS and a molecular weight of 227.72 g/mol. Its IUPAC name is 2-chloro-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
PubChem CID4962259
Molecular FormulaC10H10ClNOS
Molecular Weight227.72 g/mol
Exact Mass227.02
IUPAC Name2-chloro-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
SMILESO=C(CCl)N1CCSc2ccccc21
InChIInChI=1S/C10H10ClNOS/c11-7-10(13)12-5-6-14-9-4-2-1-3-8(9)12/h1-4H,5-7H2
InChIKeyAYFZGNOUGDUMDS-UHFFFAOYSA-N
XLogP2.36
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.72
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone?
The IUPAC name of 2-chloro-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone (CID 4962259) is 2-chloro-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone?
The canonical SMILES for 2-chloro-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone is O=C(CCl)N1CCSc2ccccc21.
What is the InChIKey of 2-chloro-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone?
The InChIKey is AYFZGNOUGDUMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNOS/c11-7-10(13)12-5-6-14-9-4-2-1-3-8(9)12/h1-4H,5-7H2.
What are the key properties of 2-chloro-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone?
2-chloro-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone has a molecular weight of 227.72 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone is sourced from PubChem (CID 4962259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).