aziridine;tetrakis(2,2-dimethylpropane);1-methylaziridine;oxirane;thiirane

C29H68N2OS — CID 157076229

IUPACaziridine;tetrakis(2,2-dimethylpropane);1-methylaziridine;oxirane;thiirane
SMILESC1CN1.C1CO1.C1CS1.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CN1CC1
InChIInChI=1S/4C5H12.C3H7N.C2H5N.C2H4O.C2H4S/c4*1-5(2,3)4;1-4-2-3-4;3*1-2-3-1/h4*1-4H3;2-3H2,1H3;3H,1-2H2;2*1-2H2
InChIKeyACZSXVUWJQOWSF-UHFFFAOYSA-N
MW492.94 g/mol
LogP8.48
Rot. Bonds

About aziridine;tetrakis(2,2-dimethylpropane);1-methylaziridine;oxirane;thiirane

aziridine;tetrakis(2,2-dimethylpropane);1-methylaziridine;oxirane;thiirane (PubChem CID 157076229) has the molecular formula C29H68N2OS and a molecular weight of 492.94 g/mol. Its IUPAC name is aziridine;tetrakis(2,2-dimethylpropane);1-methylaziridine;oxirane;thiirane.

Molecular Properties

Compound Nameaziridine;tetrakis(2,2-dimethylpropane);1-methylaziridine;oxirane;thiirane
PubChem CID157076229
Molecular FormulaC29H68N2OS
Molecular Weight492.94 g/mol
Exact Mass492.51
IUPAC Nameaziridine;tetrakis(2,2-dimethylpropane);1-methylaziridine;oxirane;thiirane
SMILESC1CN1.C1CO1.C1CS1.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CN1CC1
InChIInChI=1S/4C5H12.C3H7N.C2H5N.C2H4O.C2H4S/c4*1-5(2,3)4;1-4-2-3-4;3*1-2-3-1/h4*1-4H3;2-3H2,1H3;3H,1-2H2;2*1-2H2
InChIKeyACZSXVUWJQOWSF-UHFFFAOYSA-N
XLogP8.48
TPSA37.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.94
LogP ≤ 58.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of aziridine;tetrakis(2,2-dimethylpropane);1-methylaziridine;oxirane;thiirane?
The IUPAC name of aziridine;tetrakis(2,2-dimethylpropane);1-methylaziridine;oxirane;thiirane (CID 157076229) is aziridine;tetrakis(2,2-dimethylpropane);1-methylaziridine;oxirane;thiirane.
What is the SMILES notation for aziridine;tetrakis(2,2-dimethylpropane);1-methylaziridine;oxirane;thiirane?
The canonical SMILES for aziridine;tetrakis(2,2-dimethylpropane);1-methylaziridine;oxirane;thiirane is C1CN1.C1CO1.C1CS1.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CN1CC1.
What is the InChIKey of aziridine;tetrakis(2,2-dimethylpropane);1-methylaziridine;oxirane;thiirane?
The InChIKey is ACZSXVUWJQOWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/4C5H12.C3H7N.C2H5N.C2H4O.C2H4S/c4*1-5(2,3)4;1-4-2-3-4;3*1-2-3-1/h4*1-4H3;2-3H2,1H3;3H,1-2H2;2*1-2H2.
What are the key properties of aziridine;tetrakis(2,2-dimethylpropane);1-methylaziridine;oxirane;thiirane?
aziridine;tetrakis(2,2-dimethylpropane);1-methylaziridine;oxirane;thiirane has a molecular weight of 492.94 g/mol, XLogP of 8.48, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for aziridine;tetrakis(2,2-dimethylpropane);1-methylaziridine;oxirane;thiirane is sourced from PubChem (CID 157076229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).