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

C9H10BrNS — CID 99716164

IUPAC(2S)-6-bromo-2-methyl-3,4-dihydro-2H-1,4-benzothiazine
SMILESC[C@H]1CNc2cc(Br)ccc2S1
InChIInChI=1S/C9H10BrNS/c1-6-5-11-8-4-7(10)2-3-9(8)12-6/h2-4,6,11H,5H2,1H3/t6-/m0/s1
InChIKeyOXGZXQCNNSQISU-LURJTMIESA-N
MW244.16 g/mol
LogP3.36
Rot. Bonds

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

(2S)-6-bromo-2-methyl-3,4-dihydro-2H-1,4-benzothiazine (PubChem CID 99716164) has the molecular formula C9H10BrNS and a molecular weight of 244.16 g/mol. Its IUPAC name is (2S)-6-bromo-2-methyl-3,4-dihydro-2H-1,4-benzothiazine.

Molecular Properties

Compound Name(2S)-6-bromo-2-methyl-3,4-dihydro-2H-1,4-benzothiazine
PubChem CID99716164
Molecular FormulaC9H10BrNS
Molecular Weight244.16 g/mol
Exact Mass242.97
IUPAC Name(2S)-6-bromo-2-methyl-3,4-dihydro-2H-1,4-benzothiazine
SMILESC[C@H]1CNc2cc(Br)ccc2S1
InChIInChI=1S/C9H10BrNS/c1-6-5-11-8-4-7(10)2-3-9(8)12-6/h2-4,6,11H,5H2,1H3/t6-/m0/s1
InChIKeyOXGZXQCNNSQISU-LURJTMIESA-N
XLogP3.36
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 ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-bromo-2-methyl-3,4-dihydro-2H-1,4-benzothiazine?
The IUPAC name of (2S)-6-bromo-2-methyl-3,4-dihydro-2H-1,4-benzothiazine (CID 99716164) is (2S)-6-bromo-2-methyl-3,4-dihydro-2H-1,4-benzothiazine.
What is the SMILES notation for (2S)-6-bromo-2-methyl-3,4-dihydro-2H-1,4-benzothiazine?
The canonical SMILES for (2S)-6-bromo-2-methyl-3,4-dihydro-2H-1,4-benzothiazine is C[C@H]1CNc2cc(Br)ccc2S1.
What is the InChIKey of (2S)-6-bromo-2-methyl-3,4-dihydro-2H-1,4-benzothiazine?
The InChIKey is OXGZXQCNNSQISU-LURJTMIESA-N. The full InChI is InChI=1S/C9H10BrNS/c1-6-5-11-8-4-7(10)2-3-9(8)12-6/h2-4,6,11H,5H2,1H3/t6-/m0/s1.
What are the key properties of (2S)-6-bromo-2-methyl-3,4-dihydro-2H-1,4-benzothiazine?
(2S)-6-bromo-2-methyl-3,4-dihydro-2H-1,4-benzothiazine has a molecular weight of 244.16 g/mol, XLogP of 3.36, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-bromo-2-methyl-3,4-dihydro-2H-1,4-benzothiazine is sourced from PubChem (CID 99716164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).