N-(2-cyanophenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide

C13H16N2O2S — CID 113244452

IUPACN-(2-cyanophenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide
SMILESCC(O)C(C)SCC(=O)Nc1ccccc1C#N
InChIInChI=1S/C13H16N2O2S/c1-9(16)10(2)18-8-13(17)15-12-6-4-3-5-11(12)7-14/h3-6,9-10,16H,8H2,1-2H3,(H,15,17)
InChIKeyYGQOZIMYJRWOIE-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.00
Rot. Bonds5

About N-(2-cyanophenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide

N-(2-cyanophenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide (PubChem CID 113244452) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is N-(2-cyanophenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(2-cyanophenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide
PubChem CID113244452
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC NameN-(2-cyanophenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide
SMILESCC(O)C(C)SCC(=O)Nc1ccccc1C#N
InChIInChI=1S/C13H16N2O2S/c1-9(16)10(2)18-8-13(17)15-12-6-4-3-5-11(12)7-14/h3-6,9-10,16H,8H2,1-2H3,(H,15,17)
InChIKeyYGQOZIMYJRWOIE-UHFFFAOYSA-N
XLogP2.00
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-cyanophenyl)-2-[(1S)-1-phenylethyl]sulfanylacetamide
CID 7937569
2-[[2-(3-hydroxybutan-2-ylsulfanyl)acetyl]amino]benzamide
CID 107771195
2-(2-chlorophenyl)sulfanyl-N-(2-cyanophenyl)acetamide
CID 2390775
2-[2-(2-cyanoanilino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid
CID 81222454
5-(2-cyanoanilino)-3-methyl-5-oxopentanoic acid
CID 55155791
N-(2-cyanophenyl)-2-propan-2-ylsulfonylacetamide
CID 63172628
N-(2-cyanophenyl)-2-(methylamino)acetamide
CID 24697085
N-(2-cyanophenyl)-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 28564149
(2S)-2-[[2-(2-cyanoanilino)-2-oxoethyl]amino]propanoic acid
CID 83194298
3-[2-(2-cyanoanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43237268
N-(2-cyanophenyl)-2-[3-hydroxybutyl(methyl)amino]acetamide
CID 115666891
N-(2-cyanophenyl)-3-(3-methylbutylsulfanyl)propanamide
CID 107749554

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanophenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide?
The IUPAC name of N-(2-cyanophenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide (CID 113244452) is N-(2-cyanophenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide.
What is the SMILES notation for N-(2-cyanophenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide?
The canonical SMILES for N-(2-cyanophenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide is CC(O)C(C)SCC(=O)Nc1ccccc1C#N.
What is the InChIKey of N-(2-cyanophenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide?
The InChIKey is YGQOZIMYJRWOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-9(16)10(2)18-8-13(17)15-12-6-4-3-5-11(12)7-14/h3-6,9-10,16H,8H2,1-2H3,(H,15,17).
What are the key properties of N-(2-cyanophenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide?
N-(2-cyanophenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide has a molecular weight of 264.35 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanophenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide is sourced from PubChem (CID 113244452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).