2-acetyl-4-(4-phenylphenyl)-3-sulfanyl-4-sulfanylidenebutanoic acid

C18H16O3S2 — CID 88674810

IUPAC2-acetyl-4-(4-phenylphenyl)-3-sulfanyl-4-sulfanylidenebutanoic acid
SMILESCC(=O)C(C(=O)O)C(S)C(=S)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H16O3S2/c1-11(19)15(18(20)21)17(23)16(22)14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-10,15,17,23H,1H3,(H,20,21)
InChIKeyZSMSGCDZUMMYRQ-UHFFFAOYSA-N
MW344.46 g/mol
LogP3.66
Rot. Bonds6

About 2-acetyl-4-(4-phenylphenyl)-3-sulfanyl-4-sulfanylidenebutanoic acid

2-acetyl-4-(4-phenylphenyl)-3-sulfanyl-4-sulfanylidenebutanoic acid (PubChem CID 88674810) has the molecular formula C18H16O3S2 and a molecular weight of 344.46 g/mol. Its IUPAC name is 2-acetyl-4-(4-phenylphenyl)-3-sulfanyl-4-sulfanylidenebutanoic acid.

Molecular Properties

Compound Name2-acetyl-4-(4-phenylphenyl)-3-sulfanyl-4-sulfanylidenebutanoic acid
PubChem CID88674810
Molecular FormulaC18H16O3S2
Molecular Weight344.46 g/mol
Exact Mass344.05
IUPAC Name2-acetyl-4-(4-phenylphenyl)-3-sulfanyl-4-sulfanylidenebutanoic acid
SMILESCC(=O)C(C(=O)O)C(S)C(=S)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H16O3S2/c1-11(19)15(18(20)21)17(23)16(22)14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-10,15,17,23H,1H3,(H,20,21)
InChIKeyZSMSGCDZUMMYRQ-UHFFFAOYSA-N
XLogP3.66
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-4-(4-phenylphenyl)-3-sulfanyl-4-sulfanylidenebutanoic acid?
The IUPAC name of 2-acetyl-4-(4-phenylphenyl)-3-sulfanyl-4-sulfanylidenebutanoic acid (CID 88674810) is 2-acetyl-4-(4-phenylphenyl)-3-sulfanyl-4-sulfanylidenebutanoic acid.
What is the SMILES notation for 2-acetyl-4-(4-phenylphenyl)-3-sulfanyl-4-sulfanylidenebutanoic acid?
The canonical SMILES for 2-acetyl-4-(4-phenylphenyl)-3-sulfanyl-4-sulfanylidenebutanoic acid is CC(=O)C(C(=O)O)C(S)C(=S)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-acetyl-4-(4-phenylphenyl)-3-sulfanyl-4-sulfanylidenebutanoic acid?
The InChIKey is ZSMSGCDZUMMYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O3S2/c1-11(19)15(18(20)21)17(23)16(22)14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-10,15,17,23H,1H3,(H,20,21).
What are the key properties of 2-acetyl-4-(4-phenylphenyl)-3-sulfanyl-4-sulfanylidenebutanoic acid?
2-acetyl-4-(4-phenylphenyl)-3-sulfanyl-4-sulfanylidenebutanoic acid has a molecular weight of 344.46 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-4-(4-phenylphenyl)-3-sulfanyl-4-sulfanylidenebutanoic acid is sourced from PubChem (CID 88674810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).