2-tert-butyl-1-tert-butylimino-4,4-dichlorothiazetidin-3-one

C10H18Cl2N2OS — CID 12723323

IUPAC2-tert-butyl-1-tert-butylimino-4,4-dichlorothiazetidin-3-one
SMILESCC(C)(C)/N=S1/N(C(C)(C)C)C(=O)C1(Cl)Cl
InChIInChI=1S/C10H18Cl2N2OS/c1-8(2,3)13-16-10(11,12)7(15)14(16)9(4,5)6/h1-6H3
InChIKeyFGVOTHRDVDNEHJ-UHFFFAOYSA-N
MW285.24 g/mol
LogP3.27
Rot. Bonds

About 2-tert-butyl-1-tert-butylimino-4,4-dichlorothiazetidin-3-one

2-tert-butyl-1-tert-butylimino-4,4-dichlorothiazetidin-3-one (PubChem CID 12723323) has the molecular formula C10H18Cl2N2OS and a molecular weight of 285.24 g/mol. Its IUPAC name is 2-tert-butyl-1-tert-butylimino-4,4-dichlorothiazetidin-3-one.

Molecular Properties

Compound Name2-tert-butyl-1-tert-butylimino-4,4-dichlorothiazetidin-3-one
PubChem CID12723323
Molecular FormulaC10H18Cl2N2OS
Molecular Weight285.24 g/mol
Exact Mass284.05
IUPAC Name2-tert-butyl-1-tert-butylimino-4,4-dichlorothiazetidin-3-one
SMILESCC(C)(C)/N=S1/N(C(C)(C)C)C(=O)C1(Cl)Cl
InChIInChI=1S/C10H18Cl2N2OS/c1-8(2,3)13-16-10(11,12)7(15)14(16)9(4,5)6/h1-6H3
InChIKeyFGVOTHRDVDNEHJ-UHFFFAOYSA-N
XLogP3.27
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.24
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-tert-butylimino-4,4-dichlorothiazetidin-3-one?
The IUPAC name of 2-tert-butyl-1-tert-butylimino-4,4-dichlorothiazetidin-3-one (CID 12723323) is 2-tert-butyl-1-tert-butylimino-4,4-dichlorothiazetidin-3-one.
What is the SMILES notation for 2-tert-butyl-1-tert-butylimino-4,4-dichlorothiazetidin-3-one?
The canonical SMILES for 2-tert-butyl-1-tert-butylimino-4,4-dichlorothiazetidin-3-one is CC(C)(C)/N=S1/N(C(C)(C)C)C(=O)C1(Cl)Cl.
What is the InChIKey of 2-tert-butyl-1-tert-butylimino-4,4-dichlorothiazetidin-3-one?
The InChIKey is FGVOTHRDVDNEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18Cl2N2OS/c1-8(2,3)13-16-10(11,12)7(15)14(16)9(4,5)6/h1-6H3.
What are the key properties of 2-tert-butyl-1-tert-butylimino-4,4-dichlorothiazetidin-3-one?
2-tert-butyl-1-tert-butylimino-4,4-dichlorothiazetidin-3-one has a molecular weight of 285.24 g/mol, XLogP of 3.27, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-tert-butylimino-4,4-dichlorothiazetidin-3-one is sourced from PubChem (CID 12723323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).