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

C9H11NO2S — CID 18378663

IUPAC1,2,3,5-tetrahydro-4λ6,1-benzothiazepine 4,4-dioxide
SMILESO=S1(=O)CCNc2ccccc2C1
InChIInChI=1S/C9H11NO2S/c11-13(12)6-5-10-9-4-2-1-3-8(9)7-13/h1-4,10H,5-7H2
InChIKeyDBTAVLNDPCBSQR-UHFFFAOYSA-N
MW197.26 g/mol
LogP1.03
Rot. Bonds

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

1,2,3,5-tetrahydro-4λ6,1-benzothiazepine 4,4-dioxide (PubChem CID 18378663) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is 1,2,3,5-tetrahydro-4λ6,1-benzothiazepine 4,4-dioxide.

Molecular Properties

Compound Name1,2,3,5-tetrahydro-4λ6,1-benzothiazepine 4,4-dioxide
PubChem CID18378663
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Name1,2,3,5-tetrahydro-4λ6,1-benzothiazepine 4,4-dioxide
SMILESO=S1(=O)CCNc2ccccc2C1
InChIInChI=1S/C9H11NO2S/c11-13(12)6-5-10-9-4-2-1-3-8(9)7-13/h1-4,10H,5-7H2
InChIKeyDBTAVLNDPCBSQR-UHFFFAOYSA-N
XLogP1.03
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,5-tetrahydro-4λ6,1-benzothiazepine 4,4-dioxide?
The IUPAC name of 1,2,3,5-tetrahydro-4λ6,1-benzothiazepine 4,4-dioxide (CID 18378663) is 1,2,3,5-tetrahydro-4λ6,1-benzothiazepine 4,4-dioxide.
What is the SMILES notation for 1,2,3,5-tetrahydro-4λ6,1-benzothiazepine 4,4-dioxide?
The canonical SMILES for 1,2,3,5-tetrahydro-4λ6,1-benzothiazepine 4,4-dioxide is O=S1(=O)CCNc2ccccc2C1.
What is the InChIKey of 1,2,3,5-tetrahydro-4λ6,1-benzothiazepine 4,4-dioxide?
The InChIKey is DBTAVLNDPCBSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S/c11-13(12)6-5-10-9-4-2-1-3-8(9)7-13/h1-4,10H,5-7H2.
What are the key properties of 1,2,3,5-tetrahydro-4λ6,1-benzothiazepine 4,4-dioxide?
1,2,3,5-tetrahydro-4λ6,1-benzothiazepine 4,4-dioxide has a molecular weight of 197.26 g/mol, XLogP of 1.03, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,5-tetrahydro-4λ6,1-benzothiazepine 4,4-dioxide is sourced from PubChem (CID 18378663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).