6-chloro-3,4-dihydro-2H-1,2-benzothiazine

C8H8ClNS — CID 68545363

IUPAC6-chloro-3,4-dihydro-2H-1,2-benzothiazine
SMILESClc1ccc2c(c1)CCNS2
InChIInChI=1S/C8H8ClNS/c9-7-1-2-8-6(5-7)3-4-10-11-8/h1-2,5,10H,3-4H2
InChIKeyIVDDZLNEGAFEJE-UHFFFAOYSA-N
MW185.68 g/mol
LogP2.49
Rot. Bonds

About 6-chloro-3,4-dihydro-2H-1,2-benzothiazine

6-chloro-3,4-dihydro-2H-1,2-benzothiazine (PubChem CID 68545363) has the molecular formula C8H8ClNS and a molecular weight of 185.68 g/mol. Its IUPAC name is 6-chloro-3,4-dihydro-2H-1,2-benzothiazine.

Molecular Properties

Compound Name6-chloro-3,4-dihydro-2H-1,2-benzothiazine
PubChem CID68545363
Molecular FormulaC8H8ClNS
Molecular Weight185.68 g/mol
Exact Mass185.01
IUPAC Name6-chloro-3,4-dihydro-2H-1,2-benzothiazine
SMILESClc1ccc2c(c1)CCNS2
InChIInChI=1S/C8H8ClNS/c9-7-1-2-8-6(5-7)3-4-10-11-8/h1-2,5,10H,3-4H2
InChIKeyIVDDZLNEGAFEJE-UHFFFAOYSA-N
XLogP2.49
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.68
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3,4-dihydro-2H-1,2-benzothiazine?
The IUPAC name of 6-chloro-3,4-dihydro-2H-1,2-benzothiazine (CID 68545363) is 6-chloro-3,4-dihydro-2H-1,2-benzothiazine.
What is the SMILES notation for 6-chloro-3,4-dihydro-2H-1,2-benzothiazine?
The canonical SMILES for 6-chloro-3,4-dihydro-2H-1,2-benzothiazine is Clc1ccc2c(c1)CCNS2.
What is the InChIKey of 6-chloro-3,4-dihydro-2H-1,2-benzothiazine?
The InChIKey is IVDDZLNEGAFEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNS/c9-7-1-2-8-6(5-7)3-4-10-11-8/h1-2,5,10H,3-4H2.
What are the key properties of 6-chloro-3,4-dihydro-2H-1,2-benzothiazine?
6-chloro-3,4-dihydro-2H-1,2-benzothiazine has a molecular weight of 185.68 g/mol, XLogP of 2.49, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3,4-dihydro-2H-1,2-benzothiazine is sourced from PubChem (CID 68545363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).