4,5-bis[(2-hydroxyimino-2-phenylethyl)sulfanyl]-1,3-dithiole-2-thione

C19H16N2O2S5 — CID 5221166

IUPAC4,5-bis[(2-hydroxyimino-2-phenylethyl)sulfanyl]-1,3-dithiole-2-thione
SMILESON=C(CSc1sc(=S)sc1SCC(=NO)c1ccccc1)c1ccccc1
InChIInChI=1S/C19H16N2O2S5/c22-20-15(13-7-3-1-4-8-13)11-25-17-18(28-19(24)27-17)26-12-16(21-23)14-9-5-2-6-10-14/h1-10,22-23H,11-12H2
InChIKeyFQVKJAMFZVJUOR-UHFFFAOYSA-N
MW464.68 g/mol
LogP6.48
Rot. Bonds8

About 4,5-bis[(2-hydroxyimino-2-phenylethyl)sulfanyl]-1,3-dithiole-2-thione

4,5-bis[(2-hydroxyimino-2-phenylethyl)sulfanyl]-1,3-dithiole-2-thione (PubChem CID 5221166) has the molecular formula C19H16N2O2S5 and a molecular weight of 464.68 g/mol. Its IUPAC name is 4,5-bis[(2-hydroxyimino-2-phenylethyl)sulfanyl]-1,3-dithiole-2-thione.

Molecular Properties

Compound Name4,5-bis[(2-hydroxyimino-2-phenylethyl)sulfanyl]-1,3-dithiole-2-thione
PubChem CID5221166
Molecular FormulaC19H16N2O2S5
Molecular Weight464.68 g/mol
Exact Mass463.98
IUPAC Name4,5-bis[(2-hydroxyimino-2-phenylethyl)sulfanyl]-1,3-dithiole-2-thione
SMILESON=C(CSc1sc(=S)sc1SCC(=NO)c1ccccc1)c1ccccc1
InChIInChI=1S/C19H16N2O2S5/c22-20-15(13-7-3-1-4-8-13)11-25-17-18(28-19(24)27-17)26-12-16(21-23)14-9-5-2-6-10-14/h1-10,22-23H,11-12H2
InChIKeyFQVKJAMFZVJUOR-UHFFFAOYSA-N
XLogP6.48
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.68
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis[(2-hydroxyimino-2-phenylethyl)sulfanyl]-1,3-dithiole-2-thione?
The IUPAC name of 4,5-bis[(2-hydroxyimino-2-phenylethyl)sulfanyl]-1,3-dithiole-2-thione (CID 5221166) is 4,5-bis[(2-hydroxyimino-2-phenylethyl)sulfanyl]-1,3-dithiole-2-thione.
What is the SMILES notation for 4,5-bis[(2-hydroxyimino-2-phenylethyl)sulfanyl]-1,3-dithiole-2-thione?
The canonical SMILES for 4,5-bis[(2-hydroxyimino-2-phenylethyl)sulfanyl]-1,3-dithiole-2-thione is ON=C(CSc1sc(=S)sc1SCC(=NO)c1ccccc1)c1ccccc1.
What is the InChIKey of 4,5-bis[(2-hydroxyimino-2-phenylethyl)sulfanyl]-1,3-dithiole-2-thione?
The InChIKey is FQVKJAMFZVJUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O2S5/c22-20-15(13-7-3-1-4-8-13)11-25-17-18(28-19(24)27-17)26-12-16(21-23)14-9-5-2-6-10-14/h1-10,22-23H,11-12H2.
What are the key properties of 4,5-bis[(2-hydroxyimino-2-phenylethyl)sulfanyl]-1,3-dithiole-2-thione?
4,5-bis[(2-hydroxyimino-2-phenylethyl)sulfanyl]-1,3-dithiole-2-thione has a molecular weight of 464.68 g/mol, XLogP of 6.48, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis[(2-hydroxyimino-2-phenylethyl)sulfanyl]-1,3-dithiole-2-thione is sourced from PubChem (CID 5221166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).