2-methyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide

C10H13NO2S — CID 83835045

IUPAC2-methyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide
SMILESCC1CNCc2ccccc2S1(=O)=O
InChIInChI=1S/C10H13NO2S/c1-8-6-11-7-9-4-2-3-5-10(9)14(8,12)13/h2-5,8,11H,6-7H2,1H3
InChIKeyRQUQFLQBXGRWID-UHFFFAOYSA-N
MW211.29 g/mol
LogP0.95
Rot. Bonds

About 2-methyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide

2-methyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide (PubChem CID 83835045) has the molecular formula C10H13NO2S and a molecular weight of 211.29 g/mol. Its IUPAC name is 2-methyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide.

Molecular Properties

Compound Name2-methyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide
PubChem CID83835045
Molecular FormulaC10H13NO2S
Molecular Weight211.29 g/mol
Exact Mass211.07
IUPAC Name2-methyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide
SMILESCC1CNCc2ccccc2S1(=O)=O
InChIInChI=1S/C10H13NO2S/c1-8-6-11-7-9-4-2-3-5-10(9)14(8,12)13/h2-5,8,11H,6-7H2,1H3
InChIKeyRQUQFLQBXGRWID-UHFFFAOYSA-N
XLogP0.95
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide?
The IUPAC name of 2-methyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide (CID 83835045) is 2-methyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide.
What is the SMILES notation for 2-methyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide?
The canonical SMILES for 2-methyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide is CC1CNCc2ccccc2S1(=O)=O.
What is the InChIKey of 2-methyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide?
The InChIKey is RQUQFLQBXGRWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2S/c1-8-6-11-7-9-4-2-3-5-10(9)14(8,12)13/h2-5,8,11H,6-7H2,1H3.
What are the key properties of 2-methyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide?
2-methyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide has a molecular weight of 211.29 g/mol, XLogP of 0.95, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide is sourced from PubChem (CID 83835045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).