3,5-diformylbenzenethiolate

C8H5O2S- — CID 139243795

IUPAC3,5-diformylbenzenethiolate
SMILESO=Cc1cc([S-])cc(C=O)c1
InChIInChI=1S/C8H6O2S/c9-4-6-1-7(5-10)3-8(11)2-6/h1-5,11H/p-1
InChIKeyRSJYVCDTOMJABE-UHFFFAOYSA-M
MW165.19 g/mol
LogP1.22
Rot. Bonds2

About 3,5-diformylbenzenethiolate

3,5-diformylbenzenethiolate (PubChem CID 139243795) has the molecular formula C8H5O2S- and a molecular weight of 165.19 g/mol. Its IUPAC name is 3,5-diformylbenzenethiolate.

Molecular Properties

Compound Name3,5-diformylbenzenethiolate
PubChem CID139243795
Molecular FormulaC8H5O2S-
Molecular Weight165.19 g/mol
Exact Mass165.00
IUPAC Name3,5-diformylbenzenethiolate
SMILESO=Cc1cc([S-])cc(C=O)c1
InChIInChI=1S/C8H6O2S/c9-4-6-1-7(5-10)3-8(11)2-6/h1-5,11H/p-1
InChIKeyRSJYVCDTOMJABE-UHFFFAOYSA-M
XLogP1.22
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-diformylbenzenethiolate?
The IUPAC name of 3,5-diformylbenzenethiolate (CID 139243795) is 3,5-diformylbenzenethiolate.
What is the SMILES notation for 3,5-diformylbenzenethiolate?
The canonical SMILES for 3,5-diformylbenzenethiolate is O=Cc1cc([S-])cc(C=O)c1.
What is the InChIKey of 3,5-diformylbenzenethiolate?
The InChIKey is RSJYVCDTOMJABE-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H6O2S/c9-4-6-1-7(5-10)3-8(11)2-6/h1-5,11H/p-1.
What are the key properties of 3,5-diformylbenzenethiolate?
3,5-diformylbenzenethiolate has a molecular weight of 165.19 g/mol, XLogP of 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diformylbenzenethiolate is sourced from PubChem (CID 139243795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).