2-(cyanomethylsulfanyl)-N-(2-hydroxy-1-phenylethyl)acetamide

C12H14N2O2S — CID 63182591

IUPAC2-(cyanomethylsulfanyl)-N-(2-hydroxy-1-phenylethyl)acetamide
SMILESN#CCSCC(=O)NC(CO)c1ccccc1
InChIInChI=1S/C12H14N2O2S/c13-6-7-17-9-12(16)14-11(8-15)10-4-2-1-3-5-10/h1-5,11,15H,7-9H2,(H,14,16)
InChIKeyQCXVBKYHGBBLHU-UHFFFAOYSA-N
MW250.32 g/mol
LogP1.09
Rot. Bonds6

About 2-(cyanomethylsulfanyl)-N-(2-hydroxy-1-phenylethyl)acetamide

2-(cyanomethylsulfanyl)-N-(2-hydroxy-1-phenylethyl)acetamide (PubChem CID 63182591) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is 2-(cyanomethylsulfanyl)-N-(2-hydroxy-1-phenylethyl)acetamide.

Molecular Properties

Compound Name2-(cyanomethylsulfanyl)-N-(2-hydroxy-1-phenylethyl)acetamide
PubChem CID63182591
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name2-(cyanomethylsulfanyl)-N-(2-hydroxy-1-phenylethyl)acetamide
SMILESN#CCSCC(=O)NC(CO)c1ccccc1
InChIInChI=1S/C12H14N2O2S/c13-6-7-17-9-12(16)14-11(8-15)10-4-2-1-3-5-10/h1-5,11,15H,7-9H2,(H,14,16)
InChIKeyQCXVBKYHGBBLHU-UHFFFAOYSA-N
XLogP1.09
TPSA73.12 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 ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide
CID 59578769
2-(cyanomethylsulfanyl)-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide
CID 114010121
N-[(1R)-2-hydroxy-1-phenylethyl]-2-methylsulfanylacetamide
CID 103944553
2-(2-fluorophenyl)sulfanyl-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide
CID 103944451
N-[(1S)-2-hydroxy-1-phenylethyl]-2-(thiophen-2-ylmethylsulfanyl)acetamide
CID 103945338
N-(2-hydroxy-1-phenylethyl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 110931174
2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide
CID 103944560
(2S)-2-[[2-(cyanomethylsulfanyl)acetyl]amino]propanoic acid
CID 61131350
2-[[2-(cyanomethylsulfanyl)acetyl]amino]propanoic acid
CID 43355391
4-hydroxy-N-[(1R)-2-hydroxy-1-phenylethyl]butanamide
CID 107863809
N-(2-hydroxy-1-phenylethyl)butanamide
CID 63184192
N-[(1S)-2-hydroxy-1-phenylethyl]-3-phenylsulfanylpropanamide
CID 103944973

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethylsulfanyl)-N-(2-hydroxy-1-phenylethyl)acetamide?
The IUPAC name of 2-(cyanomethylsulfanyl)-N-(2-hydroxy-1-phenylethyl)acetamide (CID 63182591) is 2-(cyanomethylsulfanyl)-N-(2-hydroxy-1-phenylethyl)acetamide.
What is the SMILES notation for 2-(cyanomethylsulfanyl)-N-(2-hydroxy-1-phenylethyl)acetamide?
The canonical SMILES for 2-(cyanomethylsulfanyl)-N-(2-hydroxy-1-phenylethyl)acetamide is N#CCSCC(=O)NC(CO)c1ccccc1.
What is the InChIKey of 2-(cyanomethylsulfanyl)-N-(2-hydroxy-1-phenylethyl)acetamide?
The InChIKey is QCXVBKYHGBBLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c13-6-7-17-9-12(16)14-11(8-15)10-4-2-1-3-5-10/h1-5,11,15H,7-9H2,(H,14,16).
What are the key properties of 2-(cyanomethylsulfanyl)-N-(2-hydroxy-1-phenylethyl)acetamide?
2-(cyanomethylsulfanyl)-N-(2-hydroxy-1-phenylethyl)acetamide has a molecular weight of 250.32 g/mol, XLogP of 1.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethylsulfanyl)-N-(2-hydroxy-1-phenylethyl)acetamide is sourced from PubChem (CID 63182591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).