8-methoxyspiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopropane]-4-one

C12H13NO2S — CID 115099183

IUPAC8-methoxyspiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopropane]-4-one
SMILESCOc1ccc2c(c1)SCC1(CC1)C(=O)N2
InChIInChI=1S/C12H13NO2S/c1-15-8-2-3-9-10(6-8)16-7-12(4-5-12)11(14)13-9/h2-3,6H,4-5,7H2,1H3,(H,13,14)
InChIKeyGSIVVWGLSVFRDA-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.52
Rot. Bonds1

About 8-methoxyspiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopropane]-4-one

8-methoxyspiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopropane]-4-one (PubChem CID 115099183) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is 8-methoxyspiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopropane]-4-one.

Molecular Properties

Compound Name8-methoxyspiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopropane]-4-one
PubChem CID115099183
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Name8-methoxyspiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopropane]-4-one
SMILESCOc1ccc2c(c1)SCC1(CC1)C(=O)N2
InChIInChI=1S/C12H13NO2S/c1-15-8-2-3-9-10(6-8)16-7-12(4-5-12)11(14)13-9/h2-3,6H,4-5,7H2,1H3,(H,13,14)
InChIKeyGSIVVWGLSVFRDA-UHFFFAOYSA-N
XLogP2.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-methoxyspiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopropane]-4-one?
The IUPAC name of 8-methoxyspiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopropane]-4-one (CID 115099183) is 8-methoxyspiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopropane]-4-one.
What is the SMILES notation for 8-methoxyspiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopropane]-4-one?
The canonical SMILES for 8-methoxyspiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopropane]-4-one is COc1ccc2c(c1)SCC1(CC1)C(=O)N2.
What is the InChIKey of 8-methoxyspiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopropane]-4-one?
The InChIKey is GSIVVWGLSVFRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-15-8-2-3-9-10(6-8)16-7-12(4-5-12)11(14)13-9/h2-3,6H,4-5,7H2,1H3,(H,13,14).
What are the key properties of 8-methoxyspiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopropane]-4-one?
8-methoxyspiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopropane]-4-one has a molecular weight of 235.31 g/mol, XLogP of 2.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxyspiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopropane]-4-one is sourced from PubChem (CID 115099183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).