2-cyano-3-(2-hydroxyethylsulfanyl)-3-phenylpropanamide

C12H14N2O2S — CID 102341747

IUPAC2-cyano-3-(2-hydroxyethylsulfanyl)-3-phenylpropanamide
SMILESN#CC(C(N)=O)C(SCCO)c1ccccc1
InChIInChI=1S/C12H14N2O2S/c13-8-10(12(14)16)11(17-7-6-15)9-4-2-1-3-5-9/h1-5,10-11,15H,6-7H2,(H2,14,16)
InChIKeyPIOJCBVDGOYGKV-UHFFFAOYSA-N
MW250.32 g/mol
LogP1.08
Rot. Bonds6

About 2-cyano-3-(2-hydroxyethylsulfanyl)-3-phenylpropanamide

2-cyano-3-(2-hydroxyethylsulfanyl)-3-phenylpropanamide (PubChem CID 102341747) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is 2-cyano-3-(2-hydroxyethylsulfanyl)-3-phenylpropanamide.

Molecular Properties

Compound Name2-cyano-3-(2-hydroxyethylsulfanyl)-3-phenylpropanamide
PubChem CID102341747
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name2-cyano-3-(2-hydroxyethylsulfanyl)-3-phenylpropanamide
SMILESN#CC(C(N)=O)C(SCCO)c1ccccc1
InChIInChI=1S/C12H14N2O2S/c13-8-10(12(14)16)11(17-7-6-15)9-4-2-1-3-5-9/h1-5,10-11,15H,6-7H2,(H2,14,16)
InChIKeyPIOJCBVDGOYGKV-UHFFFAOYSA-N
XLogP1.08
TPSA87.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(2-hydroxyethylsulfanyl)-3-phenylpropanamide?
The IUPAC name of 2-cyano-3-(2-hydroxyethylsulfanyl)-3-phenylpropanamide (CID 102341747) is 2-cyano-3-(2-hydroxyethylsulfanyl)-3-phenylpropanamide.
What is the SMILES notation for 2-cyano-3-(2-hydroxyethylsulfanyl)-3-phenylpropanamide?
The canonical SMILES for 2-cyano-3-(2-hydroxyethylsulfanyl)-3-phenylpropanamide is N#CC(C(N)=O)C(SCCO)c1ccccc1.
What is the InChIKey of 2-cyano-3-(2-hydroxyethylsulfanyl)-3-phenylpropanamide?
The InChIKey is PIOJCBVDGOYGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c13-8-10(12(14)16)11(17-7-6-15)9-4-2-1-3-5-9/h1-5,10-11,15H,6-7H2,(H2,14,16).
What are the key properties of 2-cyano-3-(2-hydroxyethylsulfanyl)-3-phenylpropanamide?
2-cyano-3-(2-hydroxyethylsulfanyl)-3-phenylpropanamide has a molecular weight of 250.32 g/mol, XLogP of 1.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(2-hydroxyethylsulfanyl)-3-phenylpropanamide is sourced from PubChem (CID 102341747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).