N-[4-(cyanomethylsulfanyl)phenyl]acetamide

C10H10N2OS — CID 4094285

IUPACN-[4-(cyanomethylsulfanyl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(SCC#N)cc1
InChIInChI=1S/C10H10N2OS/c1-8(13)12-9-2-4-10(5-3-9)14-7-6-11/h2-5H,7H2,1H3,(H,12,13)
InChIKeyPVUXJXXPMSUMMA-UHFFFAOYSA-N
MW206.27 g/mol
LogP2.26
Rot. Bonds3

About N-[4-(cyanomethylsulfanyl)phenyl]acetamide

N-[4-(cyanomethylsulfanyl)phenyl]acetamide (PubChem CID 4094285) has the molecular formula C10H10N2OS and a molecular weight of 206.27 g/mol. Its IUPAC name is N-[4-(cyanomethylsulfanyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-(cyanomethylsulfanyl)phenyl]acetamide
PubChem CID4094285
Molecular FormulaC10H10N2OS
Molecular Weight206.27 g/mol
Exact Mass206.05
IUPAC NameN-[4-(cyanomethylsulfanyl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(SCC#N)cc1
InChIInChI=1S/C10H10N2OS/c1-8(13)12-9-2-4-10(5-3-9)14-7-6-11/h2-5H,7H2,1H3,(H,12,13)
InChIKeyPVUXJXXPMSUMMA-UHFFFAOYSA-N
XLogP2.26
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-(cyanomethylsulfanyl)phenyl]acetamide?
The IUPAC name of N-[4-(cyanomethylsulfanyl)phenyl]acetamide (CID 4094285) is N-[4-(cyanomethylsulfanyl)phenyl]acetamide.
What is the SMILES notation for N-[4-(cyanomethylsulfanyl)phenyl]acetamide?
The canonical SMILES for N-[4-(cyanomethylsulfanyl)phenyl]acetamide is CC(=O)Nc1ccc(SCC#N)cc1.
What is the InChIKey of N-[4-(cyanomethylsulfanyl)phenyl]acetamide?
The InChIKey is PVUXJXXPMSUMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2OS/c1-8(13)12-9-2-4-10(5-3-9)14-7-6-11/h2-5H,7H2,1H3,(H,12,13).
What are the key properties of N-[4-(cyanomethylsulfanyl)phenyl]acetamide?
N-[4-(cyanomethylsulfanyl)phenyl]acetamide has a molecular weight of 206.27 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyanomethylsulfanyl)phenyl]acetamide is sourced from PubChem (CID 4094285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).