ethane;3-ethylsulfanyl-N-methyl-4-oxo-N-propan-2-ylbutanamide

C12H25NO2S — CID 176986742

IUPACethane;3-ethylsulfanyl-N-methyl-4-oxo-N-propan-2-ylbutanamide
SMILESCC.CCSC(C=O)CC(=O)N(C)C(C)C
InChIInChI=1S/C10H19NO2S.C2H6/c1-5-14-9(7-12)6-10(13)11(4)8(2)3;1-2/h7-9H,5-6H2,1-4H3;1-2H3
InChIKeyHRPUPPFTZZAJDD-UHFFFAOYSA-N
MW247.40 g/mol
LogP2.59
Rot. Bonds6

About ethane;3-ethylsulfanyl-N-methyl-4-oxo-N-propan-2-ylbutanamide

ethane;3-ethylsulfanyl-N-methyl-4-oxo-N-propan-2-ylbutanamide (PubChem CID 176986742) has the molecular formula C12H25NO2S and a molecular weight of 247.40 g/mol. Its IUPAC name is ethane;3-ethylsulfanyl-N-methyl-4-oxo-N-propan-2-ylbutanamide.

Molecular Properties

Compound Nameethane;3-ethylsulfanyl-N-methyl-4-oxo-N-propan-2-ylbutanamide
PubChem CID176986742
Molecular FormulaC12H25NO2S
Molecular Weight247.40 g/mol
Exact Mass247.16
IUPAC Nameethane;3-ethylsulfanyl-N-methyl-4-oxo-N-propan-2-ylbutanamide
SMILESCC.CCSC(C=O)CC(=O)N(C)C(C)C
InChIInChI=1S/C10H19NO2S.C2H6/c1-5-14-9(7-12)6-10(13)11(4)8(2)3;1-2/h7-9H,5-6H2,1-4H3;1-2H3
InChIKeyHRPUPPFTZZAJDD-UHFFFAOYSA-N
XLogP2.59
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.40
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;3-ethylsulfanyl-N-methyl-4-oxo-N-propan-2-ylbutanamide?
The IUPAC name of ethane;3-ethylsulfanyl-N-methyl-4-oxo-N-propan-2-ylbutanamide (CID 176986742) is ethane;3-ethylsulfanyl-N-methyl-4-oxo-N-propan-2-ylbutanamide.
What is the SMILES notation for ethane;3-ethylsulfanyl-N-methyl-4-oxo-N-propan-2-ylbutanamide?
The canonical SMILES for ethane;3-ethylsulfanyl-N-methyl-4-oxo-N-propan-2-ylbutanamide is CC.CCSC(C=O)CC(=O)N(C)C(C)C.
What is the InChIKey of ethane;3-ethylsulfanyl-N-methyl-4-oxo-N-propan-2-ylbutanamide?
The InChIKey is HRPUPPFTZZAJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S.C2H6/c1-5-14-9(7-12)6-10(13)11(4)8(2)3;1-2/h7-9H,5-6H2,1-4H3;1-2H3.
What are the key properties of ethane;3-ethylsulfanyl-N-methyl-4-oxo-N-propan-2-ylbutanamide?
ethane;3-ethylsulfanyl-N-methyl-4-oxo-N-propan-2-ylbutanamide has a molecular weight of 247.40 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-ethylsulfanyl-N-methyl-4-oxo-N-propan-2-ylbutanamide is sourced from PubChem (CID 176986742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).