4-ethyl-3,4-dihydro-2H-5,1,2-benzoxathiazepine

C10H13NOS — CID 118170358

IUPAC4-ethyl-3,4-dihydro-2H-5,1,2-benzoxathiazepine
SMILESCCC1CNSc2ccccc2O1
InChIInChI=1S/C10H13NOS/c1-2-8-7-11-13-10-6-4-3-5-9(10)12-8/h3-6,8,11H,2,7H2,1H3
InChIKeyBZFRXFRLBLAWBZ-UHFFFAOYSA-N
MW195.29 g/mol
LogP2.45
Rot. Bonds1

About 4-ethyl-3,4-dihydro-2H-5,1,2-benzoxathiazepine

4-ethyl-3,4-dihydro-2H-5,1,2-benzoxathiazepine (PubChem CID 118170358) has the molecular formula C10H13NOS and a molecular weight of 195.29 g/mol. Its IUPAC name is 4-ethyl-3,4-dihydro-2H-5,1,2-benzoxathiazepine.

Molecular Properties

Compound Name4-ethyl-3,4-dihydro-2H-5,1,2-benzoxathiazepine
PubChem CID118170358
Molecular FormulaC10H13NOS
Molecular Weight195.29 g/mol
Exact Mass195.07
IUPAC Name4-ethyl-3,4-dihydro-2H-5,1,2-benzoxathiazepine
SMILESCCC1CNSc2ccccc2O1
InChIInChI=1S/C10H13NOS/c1-2-8-7-11-13-10-6-4-3-5-9(10)12-8/h3-6,8,11H,2,7H2,1H3
InChIKeyBZFRXFRLBLAWBZ-UHFFFAOYSA-N
XLogP2.45
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3,4-dihydro-2H-5,1,2-benzoxathiazepine?
The IUPAC name of 4-ethyl-3,4-dihydro-2H-5,1,2-benzoxathiazepine (CID 118170358) is 4-ethyl-3,4-dihydro-2H-5,1,2-benzoxathiazepine.
What is the SMILES notation for 4-ethyl-3,4-dihydro-2H-5,1,2-benzoxathiazepine?
The canonical SMILES for 4-ethyl-3,4-dihydro-2H-5,1,2-benzoxathiazepine is CCC1CNSc2ccccc2O1.
What is the InChIKey of 4-ethyl-3,4-dihydro-2H-5,1,2-benzoxathiazepine?
The InChIKey is BZFRXFRLBLAWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NOS/c1-2-8-7-11-13-10-6-4-3-5-9(10)12-8/h3-6,8,11H,2,7H2,1H3.
What are the key properties of 4-ethyl-3,4-dihydro-2H-5,1,2-benzoxathiazepine?
4-ethyl-3,4-dihydro-2H-5,1,2-benzoxathiazepine has a molecular weight of 195.29 g/mol, XLogP of 2.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3,4-dihydro-2H-5,1,2-benzoxathiazepine is sourced from PubChem (CID 118170358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).