N-(4-anthracen-9-ylphenyl)-2-methylsulfanylacetamide

C23H19NOS — CID 168954301

IUPACN-(4-anthracen-9-ylphenyl)-2-methylsulfanylacetamide
SMILESCSCC(=O)Nc1ccc(-c2c3ccccc3cc3ccccc23)cc1
InChIInChI=1S/C23H19NOS/c1-26-15-22(25)24-19-12-10-16(11-13-19)23-20-8-4-2-6-17(20)14-18-7-3-5-9-21(18)23/h2-14H,15H2,1H3,(H,24,25)
InChIKeyNMOHEXCCYLXURI-UHFFFAOYSA-N
MW357.48 g/mol
LogP5.96
Rot. Bonds4

About N-(4-anthracen-9-ylphenyl)-2-methylsulfanylacetamide

N-(4-anthracen-9-ylphenyl)-2-methylsulfanylacetamide (PubChem CID 168954301) has the molecular formula C23H19NOS and a molecular weight of 357.48 g/mol. Its IUPAC name is N-(4-anthracen-9-ylphenyl)-2-methylsulfanylacetamide.

Molecular Properties

Compound NameN-(4-anthracen-9-ylphenyl)-2-methylsulfanylacetamide
PubChem CID168954301
Molecular FormulaC23H19NOS
Molecular Weight357.48 g/mol
Exact Mass357.12
IUPAC NameN-(4-anthracen-9-ylphenyl)-2-methylsulfanylacetamide
SMILESCSCC(=O)Nc1ccc(-c2c3ccccc3cc3ccccc23)cc1
InChIInChI=1S/C23H19NOS/c1-26-15-22(25)24-19-12-10-16(11-13-19)23-20-8-4-2-6-17(20)14-18-7-3-5-9-21(18)23/h2-14H,15H2,1H3,(H,24,25)
InChIKeyNMOHEXCCYLXURI-UHFFFAOYSA-N
XLogP5.96
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.48
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-anthracen-9-ylphenyl)-2-methylsulfanylacetamide?
The IUPAC name of N-(4-anthracen-9-ylphenyl)-2-methylsulfanylacetamide (CID 168954301) is N-(4-anthracen-9-ylphenyl)-2-methylsulfanylacetamide.
What is the SMILES notation for N-(4-anthracen-9-ylphenyl)-2-methylsulfanylacetamide?
The canonical SMILES for N-(4-anthracen-9-ylphenyl)-2-methylsulfanylacetamide is CSCC(=O)Nc1ccc(-c2c3ccccc3cc3ccccc23)cc1.
What is the InChIKey of N-(4-anthracen-9-ylphenyl)-2-methylsulfanylacetamide?
The InChIKey is NMOHEXCCYLXURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NOS/c1-26-15-22(25)24-19-12-10-16(11-13-19)23-20-8-4-2-6-17(20)14-18-7-3-5-9-21(18)23/h2-14H,15H2,1H3,(H,24,25).
What are the key properties of N-(4-anthracen-9-ylphenyl)-2-methylsulfanylacetamide?
N-(4-anthracen-9-ylphenyl)-2-methylsulfanylacetamide has a molecular weight of 357.48 g/mol, XLogP of 5.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-anthracen-9-ylphenyl)-2-methylsulfanylacetamide is sourced from PubChem (CID 168954301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).