N-[2-(2-oxobutylsulfanyl)ethyl]propanamide

C9H17NO2S — CID 166556003

IUPACN-[2-(2-oxobutylsulfanyl)ethyl]propanamide
SMILESCCC(=O)CSCCNC(=O)CC
InChIInChI=1S/C9H17NO2S/c1-3-8(11)7-13-6-5-10-9(12)4-2/h3-7H2,1-2H3,(H,10,12)
InChIKeyXRNRLTRPXHKAON-UHFFFAOYSA-N
MW203.31 g/mol
LogP1.22
Rot. Bonds7

About N-[2-(2-oxobutylsulfanyl)ethyl]propanamide

N-[2-(2-oxobutylsulfanyl)ethyl]propanamide (PubChem CID 166556003) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is N-[2-(2-oxobutylsulfanyl)ethyl]propanamide.

Molecular Properties

Compound NameN-[2-(2-oxobutylsulfanyl)ethyl]propanamide
PubChem CID166556003
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC NameN-[2-(2-oxobutylsulfanyl)ethyl]propanamide
SMILESCCC(=O)CSCCNC(=O)CC
InChIInChI=1S/C9H17NO2S/c1-3-8(11)7-13-6-5-10-9(12)4-2/h3-7H2,1-2H3,(H,10,12)
InChIKeyXRNRLTRPXHKAON-UHFFFAOYSA-N
XLogP1.22
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 51.22
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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Related Compounds

N-[2-[(2-propylsulfanylacetyl)amino]ethyl]propanamide
CID 168959566
3-[2-(propanoylamino)ethylsulfanyl]propanoic acid
CID 115731585
1-S-(4-oxohexyl) 4-S-[2-(propanoylamino)ethyl] butanebis(thioate)
CID 158208620
molecular hydrogen;N-(3-oxopentyl)propanamide
CID 142546391
2-chloro-N-(2-ethylsulfanylethyl)acetamide
CID 82110577
ethane;N-[2-(propanoylamino)ethyl]-3-propylsulfanylpropanamide
CID 145289117
2-[2-(3,3-dimethylbutanoylamino)ethylsulfanyl]acetic acid
CID 115731468
methyl 3-oxo-3-[2-(propanoylamino)ethylsulfanyl]propanoate
CID 129026227
N-(2-phosphanylethyl)propanamide
CID 146644677
N-(5-methylsulfanylpentyl)propanamide
CID 104920124
sodium;N-[2-(2-ethenylsulfonylethylsulfanyl)ethyl]propanamide;propanoate
CID 165030034
N-(2-ethylsulfanylethyl)-3-(methylamino)propanamide
CID 146646964

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-oxobutylsulfanyl)ethyl]propanamide?
The IUPAC name of N-[2-(2-oxobutylsulfanyl)ethyl]propanamide (CID 166556003) is N-[2-(2-oxobutylsulfanyl)ethyl]propanamide.
What is the SMILES notation for N-[2-(2-oxobutylsulfanyl)ethyl]propanamide?
The canonical SMILES for N-[2-(2-oxobutylsulfanyl)ethyl]propanamide is CCC(=O)CSCCNC(=O)CC.
What is the InChIKey of N-[2-(2-oxobutylsulfanyl)ethyl]propanamide?
The InChIKey is XRNRLTRPXHKAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-3-8(11)7-13-6-5-10-9(12)4-2/h3-7H2,1-2H3,(H,10,12).
What are the key properties of N-[2-(2-oxobutylsulfanyl)ethyl]propanamide?
N-[2-(2-oxobutylsulfanyl)ethyl]propanamide has a molecular weight of 203.31 g/mol, XLogP of 1.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-oxobutylsulfanyl)ethyl]propanamide is sourced from PubChem (CID 166556003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).