2-(2-adamantyl)-4,4-dimethyl-1-[(2-methylsulfanylperoxyphenyl)methyl]diazetidin-3-one

C22H30N2O3S — CID 59361433

IUPAC2-(2-adamantyl)-4,4-dimethyl-1-[(2-methylsulfanylperoxyphenyl)methyl]diazetidin-3-one
SMILESCSOOc1ccccc1CN1N(C2C3CC4CC(C3)CC2C4)C(=O)C1(C)C
InChIInChI=1S/C22H30N2O3S/c1-22(2)21(25)24(20-17-9-14-8-15(11-17)12-18(20)10-14)23(22)13-16-6-4-5-7-19(16)26-27-28-3/h4-7,14-15,17-18,20H,8-13H2,1-3H3
InChIKeyRCWINJVBJNYMQE-UHFFFAOYSA-N
MW402.56 g/mol
LogP4.44
Rot. Bonds6

About 2-(2-adamantyl)-4,4-dimethyl-1-[(2-methylsulfanylperoxyphenyl)methyl]diazetidin-3-one

2-(2-adamantyl)-4,4-dimethyl-1-[(2-methylsulfanylperoxyphenyl)methyl]diazetidin-3-one (PubChem CID 59361433) has the molecular formula C22H30N2O3S and a molecular weight of 402.56 g/mol. Its IUPAC name is 2-(2-adamantyl)-4,4-dimethyl-1-[(2-methylsulfanylperoxyphenyl)methyl]diazetidin-3-one.

Molecular Properties

Compound Name2-(2-adamantyl)-4,4-dimethyl-1-[(2-methylsulfanylperoxyphenyl)methyl]diazetidin-3-one
PubChem CID59361433
Molecular FormulaC22H30N2O3S
Molecular Weight402.56 g/mol
Exact Mass402.20
IUPAC Name2-(2-adamantyl)-4,4-dimethyl-1-[(2-methylsulfanylperoxyphenyl)methyl]diazetidin-3-one
SMILESCSOOc1ccccc1CN1N(C2C3CC4CC(C3)CC2C4)C(=O)C1(C)C
InChIInChI=1S/C22H30N2O3S/c1-22(2)21(25)24(20-17-9-14-8-15(11-17)12-18(20)10-14)23(22)13-16-6-4-5-7-19(16)26-27-28-3/h4-7,14-15,17-18,20H,8-13H2,1-3H3
InChIKeyRCWINJVBJNYMQE-UHFFFAOYSA-N
XLogP4.44
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-adamantyl)-4,4-dimethyl-1-[(2-methylsulfanylperoxyphenyl)methyl]diazetidin-3-one?
The IUPAC name of 2-(2-adamantyl)-4,4-dimethyl-1-[(2-methylsulfanylperoxyphenyl)methyl]diazetidin-3-one (CID 59361433) is 2-(2-adamantyl)-4,4-dimethyl-1-[(2-methylsulfanylperoxyphenyl)methyl]diazetidin-3-one.
What is the SMILES notation for 2-(2-adamantyl)-4,4-dimethyl-1-[(2-methylsulfanylperoxyphenyl)methyl]diazetidin-3-one?
The canonical SMILES for 2-(2-adamantyl)-4,4-dimethyl-1-[(2-methylsulfanylperoxyphenyl)methyl]diazetidin-3-one is CSOOc1ccccc1CN1N(C2C3CC4CC(C3)CC2C4)C(=O)C1(C)C.
What is the InChIKey of 2-(2-adamantyl)-4,4-dimethyl-1-[(2-methylsulfanylperoxyphenyl)methyl]diazetidin-3-one?
The InChIKey is RCWINJVBJNYMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O3S/c1-22(2)21(25)24(20-17-9-14-8-15(11-17)12-18(20)10-14)23(22)13-16-6-4-5-7-19(16)26-27-28-3/h4-7,14-15,17-18,20H,8-13H2,1-3H3.
What are the key properties of 2-(2-adamantyl)-4,4-dimethyl-1-[(2-methylsulfanylperoxyphenyl)methyl]diazetidin-3-one?
2-(2-adamantyl)-4,4-dimethyl-1-[(2-methylsulfanylperoxyphenyl)methyl]diazetidin-3-one has a molecular weight of 402.56 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-adamantyl)-4,4-dimethyl-1-[(2-methylsulfanylperoxyphenyl)methyl]diazetidin-3-one is sourced from PubChem (CID 59361433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).