8-methoxyspiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclohexane] 1,1-dioxide

C15H21NO3S — CID 115099872

IUPAC8-methoxyspiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclohexane] 1,1-dioxide
SMILESCOc1ccc2c(c1)S(=O)(=O)CC1(CCCCC1)CN2
InChIInChI=1S/C15H21NO3S/c1-19-12-5-6-13-14(9-12)20(17,18)11-15(10-16-13)7-3-2-4-8-15/h5-6,9,16H,2-4,7-8,10-11H2,1H3
InChIKeyRLNLWCUGNSTYIX-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.84
Rot. Bonds1

About 8-methoxyspiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclohexane] 1,1-dioxide

8-methoxyspiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclohexane] 1,1-dioxide (PubChem CID 115099872) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 8-methoxyspiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclohexane] 1,1-dioxide.

Molecular Properties

Compound Name8-methoxyspiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclohexane] 1,1-dioxide
PubChem CID115099872
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name8-methoxyspiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclohexane] 1,1-dioxide
SMILESCOc1ccc2c(c1)S(=O)(=O)CC1(CCCCC1)CN2
InChIInChI=1S/C15H21NO3S/c1-19-12-5-6-13-14(9-12)20(17,18)11-15(10-16-13)7-3-2-4-8-15/h5-6,9,16H,2-4,7-8,10-11H2,1H3
InChIKeyRLNLWCUGNSTYIX-UHFFFAOYSA-N
XLogP2.84
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-methoxyspiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclohexane] 1,1-dioxide?
The IUPAC name of 8-methoxyspiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclohexane] 1,1-dioxide (CID 115099872) is 8-methoxyspiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclohexane] 1,1-dioxide.
What is the SMILES notation for 8-methoxyspiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclohexane] 1,1-dioxide?
The canonical SMILES for 8-methoxyspiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclohexane] 1,1-dioxide is COc1ccc2c(c1)S(=O)(=O)CC1(CCCCC1)CN2.
What is the InChIKey of 8-methoxyspiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclohexane] 1,1-dioxide?
The InChIKey is RLNLWCUGNSTYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-19-12-5-6-13-14(9-12)20(17,18)11-15(10-16-13)7-3-2-4-8-15/h5-6,9,16H,2-4,7-8,10-11H2,1H3.
What are the key properties of 8-methoxyspiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclohexane] 1,1-dioxide?
8-methoxyspiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclohexane] 1,1-dioxide has a molecular weight of 295.40 g/mol, XLogP of 2.84, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxyspiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclohexane] 1,1-dioxide is sourced from PubChem (CID 115099872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).