1,1-dioxospiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclobutane]-7-amine

C12H16N2O2S — CID 115099965

IUPAC1,1-dioxospiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclobutane]-7-amine
SMILESNc1ccc2c(c1)NCC1(CCC1)CS2(=O)=O
InChIInChI=1S/C12H16N2O2S/c13-9-2-3-11-10(6-9)14-7-12(4-1-5-12)8-17(11,15)16/h2-3,6,14H,1,4-5,7-8,13H2
InChIKeySDTPTHYOFDIODL-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.64
Rot. Bonds

About 1,1-dioxospiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclobutane]-7-amine

1,1-dioxospiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclobutane]-7-amine (PubChem CID 115099965) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 1,1-dioxospiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclobutane]-7-amine.

Molecular Properties

Compound Name1,1-dioxospiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclobutane]-7-amine
PubChem CID115099965
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name1,1-dioxospiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclobutane]-7-amine
SMILESNc1ccc2c(c1)NCC1(CCC1)CS2(=O)=O
InChIInChI=1S/C12H16N2O2S/c13-9-2-3-11-10(6-9)14-7-12(4-1-5-12)8-17(11,15)16/h2-3,6,14H,1,4-5,7-8,13H2
InChIKeySDTPTHYOFDIODL-UHFFFAOYSA-N
XLogP1.64
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxospiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclobutane]-7-amine?
The IUPAC name of 1,1-dioxospiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclobutane]-7-amine (CID 115099965) is 1,1-dioxospiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclobutane]-7-amine.
What is the SMILES notation for 1,1-dioxospiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclobutane]-7-amine?
The canonical SMILES for 1,1-dioxospiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclobutane]-7-amine is Nc1ccc2c(c1)NCC1(CCC1)CS2(=O)=O.
What is the InChIKey of 1,1-dioxospiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclobutane]-7-amine?
The InChIKey is SDTPTHYOFDIODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c13-9-2-3-11-10(6-9)14-7-12(4-1-5-12)8-17(11,15)16/h2-3,6,14H,1,4-5,7-8,13H2.
What are the key properties of 1,1-dioxospiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclobutane]-7-amine?
1,1-dioxospiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclobutane]-7-amine has a molecular weight of 252.34 g/mol, XLogP of 1.64, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxospiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclobutane]-7-amine is sourced from PubChem (CID 115099965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).