2-[(S)-[4-(4-cyanophenyl)phenyl]methylsulfinyl]acetamide

C16H14N2O2S — CID 129411265

IUPAC2-[(S)-[4-(4-cyanophenyl)phenyl]methylsulfinyl]acetamide
SMILESN#Cc1ccc(-c2ccc(C[S@](=O)CC(N)=O)cc2)cc1
InChIInChI=1S/C16H14N2O2S/c17-9-12-1-5-14(6-2-12)15-7-3-13(4-8-15)10-21(20)11-16(18)19/h1-8H,10-11H2,(H2,18,19)/t21-/m0/s1
InChIKeyDICWSQQOOQFKKP-NRFANRHFSA-N
MW298.37 g/mol
LogP1.96
Rot. Bonds5

About 2-[(S)-[4-(4-cyanophenyl)phenyl]methylsulfinyl]acetamide

2-[(S)-[4-(4-cyanophenyl)phenyl]methylsulfinyl]acetamide (PubChem CID 129411265) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 2-[(S)-[4-(4-cyanophenyl)phenyl]methylsulfinyl]acetamide.

Molecular Properties

Compound Name2-[(S)-[4-(4-cyanophenyl)phenyl]methylsulfinyl]acetamide
PubChem CID129411265
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name2-[(S)-[4-(4-cyanophenyl)phenyl]methylsulfinyl]acetamide
SMILESN#Cc1ccc(-c2ccc(C[S@](=O)CC(N)=O)cc2)cc1
InChIInChI=1S/C16H14N2O2S/c17-9-12-1-5-14(6-2-12)15-7-3-13(4-8-15)10-21(20)11-16(18)19/h1-8H,10-11H2,(H2,18,19)/t21-/m0/s1
InChIKeyDICWSQQOOQFKKP-NRFANRHFSA-N
XLogP1.96
TPSA83.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-cyanophenyl)methylsulfinyl]acetic acid
CID 60982325
4-[[2-[(4-cyanophenyl)methylsulfinyl]acetyl]amino]benzoic acid
CID 123119208
4-[[4-(4-cyanophenyl)phenyl]methyl]benzonitrile
CID 71089118
2-[(4-cyanophenyl)methoxy]-2-oxoethanesulfinate
CID 69304261
4-[4-[(2S)-2-amino-2-methyl-3-oxopentyl]phenyl]benzonitrile
CID 70973343
2-acetamido-3-[(4-cyanophenyl)methylsulfinyl]propanoic acid
CID 107768787
4-amino-2-[4-(4-cyanophenyl)phenyl]-4-oxobutanoic acid
CID 68837736
2-amino-N-[(4-cyanophenyl)methyl]acetamide
CID 60919000
3-[[2-(4-cyanophenyl)acetyl]amino]butanamide
CID 115664791
4-[4-(4-cyanophenyl)phenyl]benzoic acid
CID 102170624
5-(4-cyanophenyl)furan-2-carbohydrazide
CID 91684313
4-[4-(2-sulfanylethyl)phenyl]benzonitrile
CID 101455253

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-[4-(4-cyanophenyl)phenyl]methylsulfinyl]acetamide?
The IUPAC name of 2-[(S)-[4-(4-cyanophenyl)phenyl]methylsulfinyl]acetamide (CID 129411265) is 2-[(S)-[4-(4-cyanophenyl)phenyl]methylsulfinyl]acetamide.
What is the SMILES notation for 2-[(S)-[4-(4-cyanophenyl)phenyl]methylsulfinyl]acetamide?
The canonical SMILES for 2-[(S)-[4-(4-cyanophenyl)phenyl]methylsulfinyl]acetamide is N#Cc1ccc(-c2ccc(C[S@](=O)CC(N)=O)cc2)cc1.
What is the InChIKey of 2-[(S)-[4-(4-cyanophenyl)phenyl]methylsulfinyl]acetamide?
The InChIKey is DICWSQQOOQFKKP-NRFANRHFSA-N. The full InChI is InChI=1S/C16H14N2O2S/c17-9-12-1-5-14(6-2-12)15-7-3-13(4-8-15)10-21(20)11-16(18)19/h1-8H,10-11H2,(H2,18,19)/t21-/m0/s1.
What are the key properties of 2-[(S)-[4-(4-cyanophenyl)phenyl]methylsulfinyl]acetamide?
2-[(S)-[4-(4-cyanophenyl)phenyl]methylsulfinyl]acetamide has a molecular weight of 298.37 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-[4-(4-cyanophenyl)phenyl]methylsulfinyl]acetamide is sourced from PubChem (CID 129411265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).