8-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)propyl]-8-azaspiro[4.5]decane-7,9-dione

C21H27NO3S — CID 3073915

IUPAC8-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)propyl]-8-azaspiro[4.5]decane-7,9-dione
SMILESO=C1CC2(CCCC2)CC(=O)N1CCCOc1cccc2c1SCCC2
InChIInChI=1S/C21H27NO3S/c23-18-14-21(9-1-2-10-21)15-19(24)22(18)11-5-12-25-17-8-3-6-16-7-4-13-26-20(16)17/h3,6,8H,1-2,4-5,7,9-15H2
InChIKeyRSAOBDIUWLQOLB-UHFFFAOYSA-N
MW373.52 g/mol
LogP4.20
Rot. Bonds5

About 8-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)propyl]-8-azaspiro[4.5]decane-7,9-dione

8-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)propyl]-8-azaspiro[4.5]decane-7,9-dione (PubChem CID 3073915) has the molecular formula C21H27NO3S and a molecular weight of 373.52 g/mol. Its IUPAC name is 8-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)propyl]-8-azaspiro[4.5]decane-7,9-dione.

Molecular Properties

Compound Name8-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)propyl]-8-azaspiro[4.5]decane-7,9-dione
PubChem CID3073915
Molecular FormulaC21H27NO3S
Molecular Weight373.52 g/mol
Exact Mass373.17
IUPAC Name8-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)propyl]-8-azaspiro[4.5]decane-7,9-dione
SMILESO=C1CC2(CCCC2)CC(=O)N1CCCOc1cccc2c1SCCC2
InChIInChI=1S/C21H27NO3S/c23-18-14-21(9-1-2-10-21)15-19(24)22(18)11-5-12-25-17-8-3-6-16-7-4-13-26-20(16)17/h3,6,8H,1-2,4-5,7,9-15H2
InChIKeyRSAOBDIUWLQOLB-UHFFFAOYSA-N
XLogP4.20
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)propyl]-8-azaspiro[4.5]decane-7,9-dione?
The IUPAC name of 8-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)propyl]-8-azaspiro[4.5]decane-7,9-dione (CID 3073915) is 8-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)propyl]-8-azaspiro[4.5]decane-7,9-dione.
What is the SMILES notation for 8-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)propyl]-8-azaspiro[4.5]decane-7,9-dione?
The canonical SMILES for 8-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)propyl]-8-azaspiro[4.5]decane-7,9-dione is O=C1CC2(CCCC2)CC(=O)N1CCCOc1cccc2c1SCCC2.
What is the InChIKey of 8-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)propyl]-8-azaspiro[4.5]decane-7,9-dione?
The InChIKey is RSAOBDIUWLQOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3S/c23-18-14-21(9-1-2-10-21)15-19(24)22(18)11-5-12-25-17-8-3-6-16-7-4-13-26-20(16)17/h3,6,8H,1-2,4-5,7,9-15H2.
What are the key properties of 8-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)propyl]-8-azaspiro[4.5]decane-7,9-dione?
8-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)propyl]-8-azaspiro[4.5]decane-7,9-dione has a molecular weight of 373.52 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)propyl]-8-azaspiro[4.5]decane-7,9-dione is sourced from PubChem (CID 3073915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).