4-tert-butylsulfanyl-1-morpholin-4-ylbutan-1-one

C12H23NO2S — CID 59176720

IUPAC4-tert-butylsulfanyl-1-morpholin-4-ylbutan-1-one
SMILESCC(C)(C)SCCCC(=O)N1CCOCC1
InChIInChI=1S/C12H23NO2S/c1-12(2,3)16-10-4-5-11(14)13-6-8-15-9-7-13/h4-10H2,1-3H3
InChIKeyFIURKSWJDRAWIH-UHFFFAOYSA-N
MW245.39 g/mol
LogP2.16
Rot. Bonds4

About 4-tert-butylsulfanyl-1-morpholin-4-ylbutan-1-one

4-tert-butylsulfanyl-1-morpholin-4-ylbutan-1-one (PubChem CID 59176720) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is 4-tert-butylsulfanyl-1-morpholin-4-ylbutan-1-one.

Molecular Properties

Compound Name4-tert-butylsulfanyl-1-morpholin-4-ylbutan-1-one
PubChem CID59176720
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Name4-tert-butylsulfanyl-1-morpholin-4-ylbutan-1-one
SMILESCC(C)(C)SCCCC(=O)N1CCOCC1
InChIInChI=1S/C12H23NO2S/c1-12(2,3)16-10-4-5-11(14)13-6-8-15-9-7-13/h4-10H2,1-3H3
InChIKeyFIURKSWJDRAWIH-UHFFFAOYSA-N
XLogP2.16
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butylsulfanyl-1-morpholin-4-ylbutan-1-one?
The IUPAC name of 4-tert-butylsulfanyl-1-morpholin-4-ylbutan-1-one (CID 59176720) is 4-tert-butylsulfanyl-1-morpholin-4-ylbutan-1-one.
What is the SMILES notation for 4-tert-butylsulfanyl-1-morpholin-4-ylbutan-1-one?
The canonical SMILES for 4-tert-butylsulfanyl-1-morpholin-4-ylbutan-1-one is CC(C)(C)SCCCC(=O)N1CCOCC1.
What is the InChIKey of 4-tert-butylsulfanyl-1-morpholin-4-ylbutan-1-one?
The InChIKey is FIURKSWJDRAWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-12(2,3)16-10-4-5-11(14)13-6-8-15-9-7-13/h4-10H2,1-3H3.
What are the key properties of 4-tert-butylsulfanyl-1-morpholin-4-ylbutan-1-one?
4-tert-butylsulfanyl-1-morpholin-4-ylbutan-1-one has a molecular weight of 245.39 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylsulfanyl-1-morpholin-4-ylbutan-1-one is sourced from PubChem (CID 59176720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).