3-(2-amino-2-oxoethyl)sulfanyl-N-(2-chloroprop-2-enyl)propanamide

C8H13ClN2O2S — CID 115636966

IUPAC3-(2-amino-2-oxoethyl)sulfanyl-N-(2-chloroprop-2-enyl)propanamide
SMILESC=C(Cl)CNC(=O)CCSCC(N)=O
InChIInChI=1S/C8H13ClN2O2S/c1-6(9)4-11-8(13)2-3-14-5-7(10)12/h1-5H2,(H2,10,12)(H,11,13)
InChIKeyFJOBMFLYCCGPDB-UHFFFAOYSA-N
MW236.72 g/mol
LogP0.46
Rot. Bonds7

About 3-(2-amino-2-oxoethyl)sulfanyl-N-(2-chloroprop-2-enyl)propanamide

3-(2-amino-2-oxoethyl)sulfanyl-N-(2-chloroprop-2-enyl)propanamide (PubChem CID 115636966) has the molecular formula C8H13ClN2O2S and a molecular weight of 236.72 g/mol. Its IUPAC name is 3-(2-amino-2-oxoethyl)sulfanyl-N-(2-chloroprop-2-enyl)propanamide.

Molecular Properties

Compound Name3-(2-amino-2-oxoethyl)sulfanyl-N-(2-chloroprop-2-enyl)propanamide
PubChem CID115636966
Molecular FormulaC8H13ClN2O2S
Molecular Weight236.72 g/mol
Exact Mass236.04
IUPAC Name3-(2-amino-2-oxoethyl)sulfanyl-N-(2-chloroprop-2-enyl)propanamide
SMILESC=C(Cl)CNC(=O)CCSCC(N)=O
InChIInChI=1S/C8H13ClN2O2S/c1-6(9)4-11-8(13)2-3-14-5-7(10)12/h1-5H2,(H2,10,12)(H,11,13)
InChIKeyFJOBMFLYCCGPDB-UHFFFAOYSA-N
XLogP0.46
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.72
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]propanoic acid
CID 43354849
3-(2-amino-2-oxoethyl)sulfanyl-N-hydroxypropanamide
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3-(2-amino-2-oxoethyl)sulfanyl-N-(2-ethylbutyl)propanamide
CID 115612989
N-(2-chloroprop-2-enyl)-4-oxopentanamide
CID 115640756
3-(2-amino-2-oxoethyl)sulfanyl-N-[[1-(hydroxymethyl)cyclopropyl]methyl]propanamide
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CID 66107561
N-(2-amino-2-oxoethyl)-3-methylsulfanylpropanamide
CID 60668278
3-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]butanoic acid
CID 43360932
2-[[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]methyl]-4,4-dimethylpentanoic acid
CID 107474513
3-(2-amino-2-oxoethyl)sulfanyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]propanamide
CID 65119498
N-(5-aminopentyl)-3-[3-[[3-(5-aminopentylamino)-3-oxopropyl]sulfanylmethyl]-2-methylidenebut-3-enyl]sulfanylpropanamide
CID 123441584
3-(2-amino-2-oxoethyl)sulfanyl-N-(1-hydroxypropan-2-yl)propanamide
CID 43418562

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-2-oxoethyl)sulfanyl-N-(2-chloroprop-2-enyl)propanamide?
The IUPAC name of 3-(2-amino-2-oxoethyl)sulfanyl-N-(2-chloroprop-2-enyl)propanamide (CID 115636966) is 3-(2-amino-2-oxoethyl)sulfanyl-N-(2-chloroprop-2-enyl)propanamide.
What is the SMILES notation for 3-(2-amino-2-oxoethyl)sulfanyl-N-(2-chloroprop-2-enyl)propanamide?
The canonical SMILES for 3-(2-amino-2-oxoethyl)sulfanyl-N-(2-chloroprop-2-enyl)propanamide is C=C(Cl)CNC(=O)CCSCC(N)=O.
What is the InChIKey of 3-(2-amino-2-oxoethyl)sulfanyl-N-(2-chloroprop-2-enyl)propanamide?
The InChIKey is FJOBMFLYCCGPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN2O2S/c1-6(9)4-11-8(13)2-3-14-5-7(10)12/h1-5H2,(H2,10,12)(H,11,13).
What are the key properties of 3-(2-amino-2-oxoethyl)sulfanyl-N-(2-chloroprop-2-enyl)propanamide?
3-(2-amino-2-oxoethyl)sulfanyl-N-(2-chloroprop-2-enyl)propanamide has a molecular weight of 236.72 g/mol, XLogP of 0.46, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-2-oxoethyl)sulfanyl-N-(2-chloroprop-2-enyl)propanamide is sourced from PubChem (CID 115636966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).