2H-1,4-benzothiazine;methanesulfonic acid

C9H11NO3S2 — CID 158178110

IUPAC2H-1,4-benzothiazine;methanesulfonic acid
SMILESC1=Nc2ccccc2SC1.CS(=O)(=O)O
InChIInChI=1S/C8H7NS.CH4O3S/c1-2-4-8-7(3-1)9-5-6-10-8;1-5(2,3)4/h1-5H,6H2;1H3,(H,2,3,4)
InChIKeyFYGAELJRMDBYQE-UHFFFAOYSA-N
MW245.32 g/mol
LogP2.00
Rot. Bonds

About 2H-1,4-benzothiazine;methanesulfonic acid

2H-1,4-benzothiazine;methanesulfonic acid (PubChem CID 158178110) has the molecular formula C9H11NO3S2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 2H-1,4-benzothiazine;methanesulfonic acid.

Molecular Properties

Compound Name2H-1,4-benzothiazine;methanesulfonic acid
PubChem CID158178110
Molecular FormulaC9H11NO3S2
Molecular Weight245.32 g/mol
Exact Mass245.02
IUPAC Name2H-1,4-benzothiazine;methanesulfonic acid
SMILESC1=Nc2ccccc2SC1.CS(=O)(=O)O
InChIInChI=1S/C8H7NS.CH4O3S/c1-2-4-8-7(3-1)9-5-6-10-8;1-5(2,3)4/h1-5H,6H2;1H3,(H,2,3,4)
InChIKeyFYGAELJRMDBYQE-UHFFFAOYSA-N
XLogP2.00
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2H-1,4-benzothiazine;bis((Z)-but-2-enedioic acid)
CID 162310233
2H-1,4-benzothiazine;(Z)-but-2-enedioic acid
CID 172711693
methanesulfonic acid;naphthalene;2,3,4-trimethylpentane
CID 159368351
1,2-benzothiazepine;methanesulfonic acid
CID 172832223
1,2-diphenylethane-1,2-diol;methanesulfonic acid
CID 57363902
9H-fluorene;methanesulfonic acid
CID 172770963
anthracene;ethane;methanesulfonic acid
CID 91545165
4-methyl-2,3-dihydro-1,5-benzothiazepine
CID 15751915
2,3-dimethyl-2H-1,3-benzothiazole;methanesulfonic acid
CID 174323194
methyl benzo[b][1,4]benzothiazepine-9-carboxylate
CID 13013929
CID 6338116
CID 6338116
ethane;methanamine;methanesulfonic acid;methanol;naphthalene
CID 91220007

Frequently Asked Questions

What is the IUPAC name of 2H-1,4-benzothiazine;methanesulfonic acid?
The IUPAC name of 2H-1,4-benzothiazine;methanesulfonic acid (CID 158178110) is 2H-1,4-benzothiazine;methanesulfonic acid.
What is the SMILES notation for 2H-1,4-benzothiazine;methanesulfonic acid?
The canonical SMILES for 2H-1,4-benzothiazine;methanesulfonic acid is C1=Nc2ccccc2SC1.CS(=O)(=O)O.
What is the InChIKey of 2H-1,4-benzothiazine;methanesulfonic acid?
The InChIKey is FYGAELJRMDBYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NS.CH4O3S/c1-2-4-8-7(3-1)9-5-6-10-8;1-5(2,3)4/h1-5H,6H2;1H3,(H,2,3,4).
What are the key properties of 2H-1,4-benzothiazine;methanesulfonic acid?
2H-1,4-benzothiazine;methanesulfonic acid has a molecular weight of 245.32 g/mol, XLogP of 2.00, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-1,4-benzothiazine;methanesulfonic acid is sourced from PubChem (CID 158178110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).