1,2-benzothiazepine;methanesulfonic acid

C10H11NO3S2 — CID 172832223

IUPAC1,2-benzothiazepine;methanesulfonic acid
SMILESC1=Cc2ccccc2SN=C1.CS(=O)(=O)O
InChIInChI=1S/C9H7NS.CH4O3S/c1-2-6-9-8(4-1)5-3-7-10-11-9;1-5(2,3)4/h1-7H;1H3,(H,2,3,4)
InChIKeyVQXOTZOFLKTRKO-UHFFFAOYSA-N
MW257.34 g/mol
LogP2.30
Rot. Bonds

About 1,2-benzothiazepine;methanesulfonic acid

1,2-benzothiazepine;methanesulfonic acid (PubChem CID 172832223) has the molecular formula C10H11NO3S2 and a molecular weight of 257.34 g/mol. Its IUPAC name is 1,2-benzothiazepine;methanesulfonic acid.

Molecular Properties

Compound Name1,2-benzothiazepine;methanesulfonic acid
PubChem CID172832223
Molecular FormulaC10H11NO3S2
Molecular Weight257.34 g/mol
Exact Mass257.02
IUPAC Name1,2-benzothiazepine;methanesulfonic acid
SMILESC1=Cc2ccccc2SN=C1.CS(=O)(=O)O
InChIInChI=1S/C9H7NS.CH4O3S/c1-2-6-9-8(4-1)5-3-7-10-11-9;1-5(2,3)4/h1-7H;1H3,(H,2,3,4)
InChIKeyVQXOTZOFLKTRKO-UHFFFAOYSA-N
XLogP2.30
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-benzothiazepine;methanesulfonic acid?
The IUPAC name of 1,2-benzothiazepine;methanesulfonic acid (CID 172832223) is 1,2-benzothiazepine;methanesulfonic acid.
What is the SMILES notation for 1,2-benzothiazepine;methanesulfonic acid?
The canonical SMILES for 1,2-benzothiazepine;methanesulfonic acid is C1=Cc2ccccc2SN=C1.CS(=O)(=O)O.
What is the InChIKey of 1,2-benzothiazepine;methanesulfonic acid?
The InChIKey is VQXOTZOFLKTRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NS.CH4O3S/c1-2-6-9-8(4-1)5-3-7-10-11-9;1-5(2,3)4/h1-7H;1H3,(H,2,3,4).
What are the key properties of 1,2-benzothiazepine;methanesulfonic acid?
1,2-benzothiazepine;methanesulfonic acid has a molecular weight of 257.34 g/mol, XLogP of 2.30, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-benzothiazepine;methanesulfonic acid is sourced from PubChem (CID 172832223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).