6-bromo-3-methyl-3,4-dihydro-2H-1,2-benzothiazine

C9H10BrNS — CID 122538323

IUPAC6-bromo-3-methyl-3,4-dihydro-2H-1,2-benzothiazine
SMILESCC1Cc2cc(Br)ccc2SN1
InChIInChI=1S/C9H10BrNS/c1-6-4-7-5-8(10)2-3-9(7)12-11-6/h2-3,5-6,11H,4H2,1H3
InChIKeyNAKPVLQUQYYRRW-UHFFFAOYSA-N
MW244.16 g/mol
LogP2.99
Rot. Bonds

About 6-bromo-3-methyl-3,4-dihydro-2H-1,2-benzothiazine

6-bromo-3-methyl-3,4-dihydro-2H-1,2-benzothiazine (PubChem CID 122538323) has the molecular formula C9H10BrNS and a molecular weight of 244.16 g/mol. Its IUPAC name is 6-bromo-3-methyl-3,4-dihydro-2H-1,2-benzothiazine.

Molecular Properties

Compound Name6-bromo-3-methyl-3,4-dihydro-2H-1,2-benzothiazine
PubChem CID122538323
Molecular FormulaC9H10BrNS
Molecular Weight244.16 g/mol
Exact Mass242.97
IUPAC Name6-bromo-3-methyl-3,4-dihydro-2H-1,2-benzothiazine
SMILESCC1Cc2cc(Br)ccc2SN1
InChIInChI=1S/C9H10BrNS/c1-6-4-7-5-8(10)2-3-9(7)12-11-6/h2-3,5-6,11H,4H2,1H3
InChIKeyNAKPVLQUQYYRRW-UHFFFAOYSA-N
XLogP2.99
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.16
LogP ≤ 52.99
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-bromo-3-methyl-3,4-dihydro-2H-1,2-benzothiazine?
The IUPAC name of 6-bromo-3-methyl-3,4-dihydro-2H-1,2-benzothiazine (CID 122538323) is 6-bromo-3-methyl-3,4-dihydro-2H-1,2-benzothiazine.
What is the SMILES notation for 6-bromo-3-methyl-3,4-dihydro-2H-1,2-benzothiazine?
The canonical SMILES for 6-bromo-3-methyl-3,4-dihydro-2H-1,2-benzothiazine is CC1Cc2cc(Br)ccc2SN1.
What is the InChIKey of 6-bromo-3-methyl-3,4-dihydro-2H-1,2-benzothiazine?
The InChIKey is NAKPVLQUQYYRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNS/c1-6-4-7-5-8(10)2-3-9(7)12-11-6/h2-3,5-6,11H,4H2,1H3.
What are the key properties of 6-bromo-3-methyl-3,4-dihydro-2H-1,2-benzothiazine?
6-bromo-3-methyl-3,4-dihydro-2H-1,2-benzothiazine has a molecular weight of 244.16 g/mol, XLogP of 2.99, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-methyl-3,4-dihydro-2H-1,2-benzothiazine is sourced from PubChem (CID 122538323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).