[4-[4-(4-acetyloxyphenyl)-5-sulfanylidenedithiol-3-yl]phenyl]methanesulfinic acid

C18H14O4S4 — CID 89045161

IUPAC[4-[4-(4-acetyloxyphenyl)-5-sulfanylidenedithiol-3-yl]phenyl]methanesulfinic acid
SMILESCC(=O)Oc1ccc(-c2c(-c3ccc(CS(=O)O)cc3)ssc2=S)cc1
InChIInChI=1S/C18H14O4S4/c1-11(19)22-15-8-6-13(7-9-15)16-17(24-25-18(16)23)14-4-2-12(3-5-14)10-26(20)21/h2-9H,10H2,1H3,(H,20,21)
InChIKeySEZNGIKHEIEOEH-UHFFFAOYSA-N
MW422.57 g/mol
LogP5.52
Rot. Bonds5

About [4-[4-(4-acetyloxyphenyl)-5-sulfanylidenedithiol-3-yl]phenyl]methanesulfinic acid

[4-[4-(4-acetyloxyphenyl)-5-sulfanylidenedithiol-3-yl]phenyl]methanesulfinic acid (PubChem CID 89045161) has the molecular formula C18H14O4S4 and a molecular weight of 422.57 g/mol. Its IUPAC name is [4-[4-(4-acetyloxyphenyl)-5-sulfanylidenedithiol-3-yl]phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[4-[4-(4-acetyloxyphenyl)-5-sulfanylidenedithiol-3-yl]phenyl]methanesulfinic acid
PubChem CID89045161
Molecular FormulaC18H14O4S4
Molecular Weight422.57 g/mol
Exact Mass421.98
IUPAC Name[4-[4-(4-acetyloxyphenyl)-5-sulfanylidenedithiol-3-yl]phenyl]methanesulfinic acid
SMILESCC(=O)Oc1ccc(-c2c(-c3ccc(CS(=O)O)cc3)ssc2=S)cc1
InChIInChI=1S/C18H14O4S4/c1-11(19)22-15-8-6-13(7-9-15)16-17(24-25-18(16)23)14-4-2-12(3-5-14)10-26(20)21/h2-9H,10H2,1H3,(H,20,21)
InChIKeySEZNGIKHEIEOEH-UHFFFAOYSA-N
XLogP5.52
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [4-[4-(4-acetyloxyphenyl)-5-sulfanylidenedithiol-3-yl]phenyl]methanesulfinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-acetyloxyphenyl)-5-sulfanylidenedithiol-3-yl]phenyl]methanesulfinic acid?
The IUPAC name of [4-[4-(4-acetyloxyphenyl)-5-sulfanylidenedithiol-3-yl]phenyl]methanesulfinic acid (CID 89045161) is [4-[4-(4-acetyloxyphenyl)-5-sulfanylidenedithiol-3-yl]phenyl]methanesulfinic acid.
What is the SMILES notation for [4-[4-(4-acetyloxyphenyl)-5-sulfanylidenedithiol-3-yl]phenyl]methanesulfinic acid?
The canonical SMILES for [4-[4-(4-acetyloxyphenyl)-5-sulfanylidenedithiol-3-yl]phenyl]methanesulfinic acid is CC(=O)Oc1ccc(-c2c(-c3ccc(CS(=O)O)cc3)ssc2=S)cc1.
What is the InChIKey of [4-[4-(4-acetyloxyphenyl)-5-sulfanylidenedithiol-3-yl]phenyl]methanesulfinic acid?
The InChIKey is SEZNGIKHEIEOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O4S4/c1-11(19)22-15-8-6-13(7-9-15)16-17(24-25-18(16)23)14-4-2-12(3-5-14)10-26(20)21/h2-9H,10H2,1H3,(H,20,21).
What are the key properties of [4-[4-(4-acetyloxyphenyl)-5-sulfanylidenedithiol-3-yl]phenyl]methanesulfinic acid?
[4-[4-(4-acetyloxyphenyl)-5-sulfanylidenedithiol-3-yl]phenyl]methanesulfinic acid has a molecular weight of 422.57 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-acetyloxyphenyl)-5-sulfanylidenedithiol-3-yl]phenyl]methanesulfinic acid is sourced from PubChem (CID 89045161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).