3-butylsulfanyl-2-methyl-1-morpholin-4-ylpropan-1-one

C12H23NO2S — CID 23534468

IUPAC3-butylsulfanyl-2-methyl-1-morpholin-4-ylpropan-1-one
SMILESCCCCSCC(C)C(=O)N1CCOCC1
InChIInChI=1S/C12H23NO2S/c1-3-4-9-16-10-11(2)12(14)13-5-7-15-8-6-13/h11H,3-10H2,1-2H3
InChIKeyFEQNXJHMVVQNIN-UHFFFAOYSA-N
MW245.39 g/mol
LogP2.01
Rot. Bonds6

About 3-butylsulfanyl-2-methyl-1-morpholin-4-ylpropan-1-one

3-butylsulfanyl-2-methyl-1-morpholin-4-ylpropan-1-one (PubChem CID 23534468) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is 3-butylsulfanyl-2-methyl-1-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name3-butylsulfanyl-2-methyl-1-morpholin-4-ylpropan-1-one
PubChem CID23534468
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Name3-butylsulfanyl-2-methyl-1-morpholin-4-ylpropan-1-one
SMILESCCCCSCC(C)C(=O)N1CCOCC1
InChIInChI=1S/C12H23NO2S/c1-3-4-9-16-10-11(2)12(14)13-5-7-15-8-6-13/h11H,3-10H2,1-2H3
InChIKeyFEQNXJHMVVQNIN-UHFFFAOYSA-N
XLogP2.01
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 52.01
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 3-butylsulfanyl-2-methyl-1-morpholin-4-ylpropan-1-one?
The IUPAC name of 3-butylsulfanyl-2-methyl-1-morpholin-4-ylpropan-1-one (CID 23534468) is 3-butylsulfanyl-2-methyl-1-morpholin-4-ylpropan-1-one.
What is the SMILES notation for 3-butylsulfanyl-2-methyl-1-morpholin-4-ylpropan-1-one?
The canonical SMILES for 3-butylsulfanyl-2-methyl-1-morpholin-4-ylpropan-1-one is CCCCSCC(C)C(=O)N1CCOCC1.
What is the InChIKey of 3-butylsulfanyl-2-methyl-1-morpholin-4-ylpropan-1-one?
The InChIKey is FEQNXJHMVVQNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-3-4-9-16-10-11(2)12(14)13-5-7-15-8-6-13/h11H,3-10H2,1-2H3.
What are the key properties of 3-butylsulfanyl-2-methyl-1-morpholin-4-ylpropan-1-one?
3-butylsulfanyl-2-methyl-1-morpholin-4-ylpropan-1-one has a molecular weight of 245.39 g/mol, XLogP of 2.01, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylsulfanyl-2-methyl-1-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 23534468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).