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

C10H13NO2S — CID 118170673

IUPAC(4S)-4-methyl-2,3,4,5-tetrahydro-1λ6,2-benzothiazepine 1,1-dioxide
SMILESC[C@@H]1CNS(=O)(=O)c2ccccc2C1
InChIInChI=1S/C10H13NO2S/c1-8-6-9-4-2-3-5-10(9)14(12,13)11-7-8/h2-5,8,11H,6-7H2,1H3/t8-/m0/s1
InChIKeyYMDYQXXXUCMZDC-QMMMGPOBSA-N
MW211.29 g/mol
LogP1.16
Rot. Bonds

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

(4S)-4-methyl-2,3,4,5-tetrahydro-1λ6,2-benzothiazepine 1,1-dioxide (PubChem CID 118170673) has the molecular formula C10H13NO2S and a molecular weight of 211.29 g/mol. Its IUPAC name is (4S)-4-methyl-2,3,4,5-tetrahydro-1λ6,2-benzothiazepine 1,1-dioxide.

Molecular Properties

Compound Name(4S)-4-methyl-2,3,4,5-tetrahydro-1λ6,2-benzothiazepine 1,1-dioxide
PubChem CID118170673
Molecular FormulaC10H13NO2S
Molecular Weight211.29 g/mol
Exact Mass211.07
IUPAC Name(4S)-4-methyl-2,3,4,5-tetrahydro-1λ6,2-benzothiazepine 1,1-dioxide
SMILESC[C@@H]1CNS(=O)(=O)c2ccccc2C1
InChIInChI=1S/C10H13NO2S/c1-8-6-9-4-2-3-5-10(9)14(12,13)11-7-8/h2-5,8,11H,6-7H2,1H3/t8-/m0/s1
InChIKeyYMDYQXXXUCMZDC-QMMMGPOBSA-N
XLogP1.16
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-methyl-2,3,4,5-tetrahydro-1λ6,2-benzothiazepine 1,1-dioxide?
The IUPAC name of (4S)-4-methyl-2,3,4,5-tetrahydro-1λ6,2-benzothiazepine 1,1-dioxide (CID 118170673) is (4S)-4-methyl-2,3,4,5-tetrahydro-1λ6,2-benzothiazepine 1,1-dioxide.
What is the SMILES notation for (4S)-4-methyl-2,3,4,5-tetrahydro-1λ6,2-benzothiazepine 1,1-dioxide?
The canonical SMILES for (4S)-4-methyl-2,3,4,5-tetrahydro-1λ6,2-benzothiazepine 1,1-dioxide is C[C@@H]1CNS(=O)(=O)c2ccccc2C1.
What is the InChIKey of (4S)-4-methyl-2,3,4,5-tetrahydro-1λ6,2-benzothiazepine 1,1-dioxide?
The InChIKey is YMDYQXXXUCMZDC-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H13NO2S/c1-8-6-9-4-2-3-5-10(9)14(12,13)11-7-8/h2-5,8,11H,6-7H2,1H3/t8-/m0/s1.
What are the key properties of (4S)-4-methyl-2,3,4,5-tetrahydro-1λ6,2-benzothiazepine 1,1-dioxide?
(4S)-4-methyl-2,3,4,5-tetrahydro-1λ6,2-benzothiazepine 1,1-dioxide has a molecular weight of 211.29 g/mol, XLogP of 1.16, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-methyl-2,3,4,5-tetrahydro-1λ6,2-benzothiazepine 1,1-dioxide is sourced from PubChem (CID 118170673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).