S-[2-[(2-acetamido-3-sulfanylpropanoyl)amino]ethyl] ethanethioate

C9H16N2O3S2 — CID 22253947

IUPACS-[2-[(2-acetamido-3-sulfanylpropanoyl)amino]ethyl] ethanethioate
SMILESCC(=O)NC(CS)C(=O)NCCSC(C)=O
InChIInChI=1S/C9H16N2O3S2/c1-6(12)11-8(5-15)9(14)10-3-4-16-7(2)13/h8,15H,3-5H2,1-2H3,(H,10,14)(H,11,12)
InChIKeyPCFWUYJHCYCQKP-UHFFFAOYSA-N
MW264.37 g/mol
LogP-0.18
Rot. Bonds6

About S-[2-[(2-acetamido-3-sulfanylpropanoyl)amino]ethyl] ethanethioate

S-[2-[(2-acetamido-3-sulfanylpropanoyl)amino]ethyl] ethanethioate (PubChem CID 22253947) has the molecular formula C9H16N2O3S2 and a molecular weight of 264.37 g/mol. Its IUPAC name is S-[2-[(2-acetamido-3-sulfanylpropanoyl)amino]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[(2-acetamido-3-sulfanylpropanoyl)amino]ethyl] ethanethioate
PubChem CID22253947
Molecular FormulaC9H16N2O3S2
Molecular Weight264.37 g/mol
Exact Mass264.06
IUPAC NameS-[2-[(2-acetamido-3-sulfanylpropanoyl)amino]ethyl] ethanethioate
SMILESCC(=O)NC(CS)C(=O)NCCSC(C)=O
InChIInChI=1S/C9H16N2O3S2/c1-6(12)11-8(5-15)9(14)10-3-4-16-7(2)13/h8,15H,3-5H2,1-2H3,(H,10,14)(H,11,12)
InChIKeyPCFWUYJHCYCQKP-UHFFFAOYSA-N
XLogP-0.18
TPSA75.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze S-[2-[(2-acetamido-3-sulfanylpropanoyl)amino]ethyl] ethanethioate with MolForge

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Related Compounds

2-acetamido-N-[2-(carbamoylamino)ethyl]-3-sulfanylpropanamide
CID 107769803
S-(2-acetamidoethyl) (213C)ethanethioate
CID 46188004
4-[(2-acetamido-3-sulfanylpropanoyl)amino]butanamide
CID 107769156
2-acetamido-N-[3-(methylamino)-3-oxopropyl]-3-sulfanylpropanamide
CID 107769385
(2S)-2-acetamido-3-sulfanylpropanoic acid;bis((2R)-2-acetamido-3-sulfanylpropanoic acid)
CID 87596071
2-acetamido-N-[2-(methylsulfamoyl)ethyl]-3-sulfanylpropanamide
CID 114175652
2-acetamido-N-[2-(2-methoxyethylamino)-2-oxoethyl]-3-sulfanylpropanamide
CID 107769824
2-acetamido-N-[3-(2-methoxyethylamino)-3-oxopropyl]-3-sulfanylpropanamide
CID 107769839
2-acetamido-N-propan-2-yl-3-sulfanylpropanamide
CID 88909683
2-acetamido-N-butan-2-yl-3-sulfanylpropanamide
CID 88881098
2-acetamido-3-sulfanylpropanoic acid;azane
CID 14369897
2-acetamido-3-sulfanyl-N-(2,2,3-trimethylbutyl)propanamide
CID 114102273

Frequently Asked Questions

What is the IUPAC name of S-[2-[(2-acetamido-3-sulfanylpropanoyl)amino]ethyl] ethanethioate?
The IUPAC name of S-[2-[(2-acetamido-3-sulfanylpropanoyl)amino]ethyl] ethanethioate (CID 22253947) is S-[2-[(2-acetamido-3-sulfanylpropanoyl)amino]ethyl] ethanethioate.
What is the SMILES notation for S-[2-[(2-acetamido-3-sulfanylpropanoyl)amino]ethyl] ethanethioate?
The canonical SMILES for S-[2-[(2-acetamido-3-sulfanylpropanoyl)amino]ethyl] ethanethioate is CC(=O)NC(CS)C(=O)NCCSC(C)=O.
What is the InChIKey of S-[2-[(2-acetamido-3-sulfanylpropanoyl)amino]ethyl] ethanethioate?
The InChIKey is PCFWUYJHCYCQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O3S2/c1-6(12)11-8(5-15)9(14)10-3-4-16-7(2)13/h8,15H,3-5H2,1-2H3,(H,10,14)(H,11,12).
What are the key properties of S-[2-[(2-acetamido-3-sulfanylpropanoyl)amino]ethyl] ethanethioate?
S-[2-[(2-acetamido-3-sulfanylpropanoyl)amino]ethyl] ethanethioate has a molecular weight of 264.37 g/mol, XLogP of -0.18, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[(2-acetamido-3-sulfanylpropanoyl)amino]ethyl] ethanethioate is sourced from PubChem (CID 22253947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).