2-acetamido-4,4,4-triphenylbutanethioic S-acid

C24H23NO2S — CID 21322442

IUPAC2-acetamido-4,4,4-triphenylbutanethioic S-acid
SMILESCC(=O)NC(CC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)S
InChIInChI=1S/C24H23NO2S/c1-18(26)25-22(23(27)28)17-24(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16,22H,17H2,1H3,(H,25,26)(H,27,28)
InChIKeyXPASQYPCPUWHCM-UHFFFAOYSA-N
MW389.52 g/mol
LogP4.37
Rot. Bonds7

About 2-acetamido-4,4,4-triphenylbutanethioic S-acid

2-acetamido-4,4,4-triphenylbutanethioic S-acid (PubChem CID 21322442) has the molecular formula C24H23NO2S and a molecular weight of 389.52 g/mol. Its IUPAC name is 2-acetamido-4,4,4-triphenylbutanethioic S-acid.

Molecular Properties

Compound Name2-acetamido-4,4,4-triphenylbutanethioic S-acid
PubChem CID21322442
Molecular FormulaC24H23NO2S
Molecular Weight389.52 g/mol
Exact Mass389.14
IUPAC Name2-acetamido-4,4,4-triphenylbutanethioic S-acid
SMILESCC(=O)NC(CC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)S
InChIInChI=1S/C24H23NO2S/c1-18(26)25-22(23(27)28)17-24(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16,22H,17H2,1H3,(H,25,26)(H,27,28)
InChIKeyXPASQYPCPUWHCM-UHFFFAOYSA-N
XLogP4.37
TPSA46.17 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-4,4,4-triphenylbutanethioic S-acid?
The IUPAC name of 2-acetamido-4,4,4-triphenylbutanethioic S-acid (CID 21322442) is 2-acetamido-4,4,4-triphenylbutanethioic S-acid.
What is the SMILES notation for 2-acetamido-4,4,4-triphenylbutanethioic S-acid?
The canonical SMILES for 2-acetamido-4,4,4-triphenylbutanethioic S-acid is CC(=O)NC(CC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)S.
What is the InChIKey of 2-acetamido-4,4,4-triphenylbutanethioic S-acid?
The InChIKey is XPASQYPCPUWHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO2S/c1-18(26)25-22(23(27)28)17-24(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16,22H,17H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 2-acetamido-4,4,4-triphenylbutanethioic S-acid?
2-acetamido-4,4,4-triphenylbutanethioic S-acid has a molecular weight of 389.52 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-4,4,4-triphenylbutanethioic S-acid is sourced from PubChem (CID 21322442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).