2-(3-methylbutoxy)-N-(3-methylsulfanylpropyl)propanamide

C12H25NO2S — CID 87666099

IUPAC2-(3-methylbutoxy)-N-(3-methylsulfanylpropyl)propanamide
SMILESCSCCCNC(=O)C(C)OCCC(C)C
InChIInChI=1S/C12H25NO2S/c1-10(2)6-8-15-11(3)12(14)13-7-5-9-16-4/h10-11H,5-9H2,1-4H3,(H,13,14)
InChIKeyPSKBCHHMUYYZAK-UHFFFAOYSA-N
MW247.40 g/mol
LogP2.31
Rot. Bonds9

About 2-(3-methylbutoxy)-N-(3-methylsulfanylpropyl)propanamide

2-(3-methylbutoxy)-N-(3-methylsulfanylpropyl)propanamide (PubChem CID 87666099) has the molecular formula C12H25NO2S and a molecular weight of 247.40 g/mol. Its IUPAC name is 2-(3-methylbutoxy)-N-(3-methylsulfanylpropyl)propanamide.

Molecular Properties

Compound Name2-(3-methylbutoxy)-N-(3-methylsulfanylpropyl)propanamide
PubChem CID87666099
Molecular FormulaC12H25NO2S
Molecular Weight247.40 g/mol
Exact Mass247.16
IUPAC Name2-(3-methylbutoxy)-N-(3-methylsulfanylpropyl)propanamide
SMILESCSCCCNC(=O)C(C)OCCC(C)C
InChIInChI=1S/C12H25NO2S/c1-10(2)6-8-15-11(3)12(14)13-7-5-9-16-4/h10-11H,5-9H2,1-4H3,(H,13,14)
InChIKeyPSKBCHHMUYYZAK-UHFFFAOYSA-N
XLogP2.31
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.40
LogP ≤ 52.31
H-Bond Donors ≤ 51
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 2-(3-methylbutoxy)-N-(3-methylsulfanylpropyl)propanamide?
The IUPAC name of 2-(3-methylbutoxy)-N-(3-methylsulfanylpropyl)propanamide (CID 87666099) is 2-(3-methylbutoxy)-N-(3-methylsulfanylpropyl)propanamide.
What is the SMILES notation for 2-(3-methylbutoxy)-N-(3-methylsulfanylpropyl)propanamide?
The canonical SMILES for 2-(3-methylbutoxy)-N-(3-methylsulfanylpropyl)propanamide is CSCCCNC(=O)C(C)OCCC(C)C.
What is the InChIKey of 2-(3-methylbutoxy)-N-(3-methylsulfanylpropyl)propanamide?
The InChIKey is PSKBCHHMUYYZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2S/c1-10(2)6-8-15-11(3)12(14)13-7-5-9-16-4/h10-11H,5-9H2,1-4H3,(H,13,14).
What are the key properties of 2-(3-methylbutoxy)-N-(3-methylsulfanylpropyl)propanamide?
2-(3-methylbutoxy)-N-(3-methylsulfanylpropyl)propanamide has a molecular weight of 247.40 g/mol, XLogP of 2.31, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutoxy)-N-(3-methylsulfanylpropyl)propanamide is sourced from PubChem (CID 87666099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).