3-[(1,1-dioxothiolan-3-yl)methylamino]-1,7-dimethyl-2,3-dihydro-1H-inden-4-ol

C16H23NO3S — CID 61058395

IUPAC3-[(1,1-dioxothiolan-3-yl)methylamino]-1,7-dimethyl-2,3-dihydro-1H-inden-4-ol
SMILESCc1ccc(O)c2c1C(C)CC2NCC1CCS(=O)(=O)C1
InChIInChI=1S/C16H23NO3S/c1-10-3-4-14(18)16-13(7-11(2)15(10)16)17-8-12-5-6-21(19,20)9-12/h3-4,11-13,17-18H,5-9H2,1-2H3
InChIKeyOPAWOUABKJIQJA-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.27
Rot. Bonds3

About 3-[(1,1-dioxothiolan-3-yl)methylamino]-1,7-dimethyl-2,3-dihydro-1H-inden-4-ol

3-[(1,1-dioxothiolan-3-yl)methylamino]-1,7-dimethyl-2,3-dihydro-1H-inden-4-ol (PubChem CID 61058395) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 3-[(1,1-dioxothiolan-3-yl)methylamino]-1,7-dimethyl-2,3-dihydro-1H-inden-4-ol.

Molecular Properties

Compound Name3-[(1,1-dioxothiolan-3-yl)methylamino]-1,7-dimethyl-2,3-dihydro-1H-inden-4-ol
PubChem CID61058395
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name3-[(1,1-dioxothiolan-3-yl)methylamino]-1,7-dimethyl-2,3-dihydro-1H-inden-4-ol
SMILESCc1ccc(O)c2c1C(C)CC2NCC1CCS(=O)(=O)C1
InChIInChI=1S/C16H23NO3S/c1-10-3-4-14(18)16-13(7-11(2)15(10)16)17-8-12-5-6-21(19,20)9-12/h3-4,11-13,17-18H,5-9H2,1-2H3
InChIKeyOPAWOUABKJIQJA-UHFFFAOYSA-N
XLogP2.27
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothiolan-3-yl)methylamino]-1,7-dimethyl-2,3-dihydro-1H-inden-4-ol?
The IUPAC name of 3-[(1,1-dioxothiolan-3-yl)methylamino]-1,7-dimethyl-2,3-dihydro-1H-inden-4-ol (CID 61058395) is 3-[(1,1-dioxothiolan-3-yl)methylamino]-1,7-dimethyl-2,3-dihydro-1H-inden-4-ol.
What is the SMILES notation for 3-[(1,1-dioxothiolan-3-yl)methylamino]-1,7-dimethyl-2,3-dihydro-1H-inden-4-ol?
The canonical SMILES for 3-[(1,1-dioxothiolan-3-yl)methylamino]-1,7-dimethyl-2,3-dihydro-1H-inden-4-ol is Cc1ccc(O)c2c1C(C)CC2NCC1CCS(=O)(=O)C1.
What is the InChIKey of 3-[(1,1-dioxothiolan-3-yl)methylamino]-1,7-dimethyl-2,3-dihydro-1H-inden-4-ol?
The InChIKey is OPAWOUABKJIQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-10-3-4-14(18)16-13(7-11(2)15(10)16)17-8-12-5-6-21(19,20)9-12/h3-4,11-13,17-18H,5-9H2,1-2H3.
What are the key properties of 3-[(1,1-dioxothiolan-3-yl)methylamino]-1,7-dimethyl-2,3-dihydro-1H-inden-4-ol?
3-[(1,1-dioxothiolan-3-yl)methylamino]-1,7-dimethyl-2,3-dihydro-1H-inden-4-ol has a molecular weight of 309.43 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothiolan-3-yl)methylamino]-1,7-dimethyl-2,3-dihydro-1H-inden-4-ol is sourced from PubChem (CID 61058395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).