sodium 3-formyl-1-benzofuran-2-thiolate

C9H5NaO2S — CID 135057802

IUPACsodium 3-formyl-1-benzofuran-2-thiolate
SMILESO=Cc1c([S-])oc2ccccc12.[Na+]
InChIInChI=1S/C9H6O2S.Na/c10-5-7-6-3-1-2-4-8(6)11-9(7)12;/h1-5,12H;/q;+1/p-1
InChIKeyFYPAPHFWINTLPX-UHFFFAOYSA-M
MW200.19 g/mol
LogP-0.84
Rot. Bonds1

About sodium 3-formyl-1-benzofuran-2-thiolate

sodium 3-formyl-1-benzofuran-2-thiolate (PubChem CID 135057802) has the molecular formula C9H5NaO2S and a molecular weight of 200.19 g/mol. Its IUPAC name is sodium 3-formyl-1-benzofuran-2-thiolate.

Molecular Properties

Compound Namesodium 3-formyl-1-benzofuran-2-thiolate
PubChem CID135057802
Molecular FormulaC9H5NaO2S
Molecular Weight200.19 g/mol
Exact Mass199.99
IUPAC Namesodium 3-formyl-1-benzofuran-2-thiolate
SMILESO=Cc1c([S-])oc2ccccc12.[Na+]
InChIInChI=1S/C9H6O2S.Na/c10-5-7-6-3-1-2-4-8(6)11-9(7)12;/h1-5,12H;/q;+1/p-1
InChIKeyFYPAPHFWINTLPX-UHFFFAOYSA-M
XLogP-0.84
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-0.84
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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Related Compounds

2-pyridin-4-yl-1-benzofuran-3-carbaldehyde
CID 28966770
2-(2-bromophenyl)-1-benzofuran-3-carbaldehyde
CID 102367766
2-pentyl-1-benzofuran-3-carbaldehyde
CID 87462287
2-(4-methoxyphenyl)-1-benzofuran-3-carbaldehyde
CID 12550686
3-(ethylamino)-2-oxochromene-4-carbaldehyde
CID 141363714
anthracene-9,10-dicarbaldehyde;dihydrochloride
CID 19762841
2-cyclohex-2-en-1-yl-1-benzofuran-3-carbaldehyde
CID 46868100
dibenzofuran;hydrate
CID 70610865
dibenzofuran;hydrofluoride
CID 158307405
4-azido-2-oxochromene-3-carbaldehyde
CID 15046363
3-methylselanyl-1-benzofuran-2-carbaldehyde
CID 13310666
4-oxo-1H-chromeno[4,3-b]pyrrole-2-carbaldehyde
CID 15530921

Frequently Asked Questions

What is the IUPAC name of sodium 3-formyl-1-benzofuran-2-thiolate?
The IUPAC name of sodium 3-formyl-1-benzofuran-2-thiolate (CID 135057802) is sodium 3-formyl-1-benzofuran-2-thiolate.
What is the SMILES notation for sodium 3-formyl-1-benzofuran-2-thiolate?
The canonical SMILES for sodium 3-formyl-1-benzofuran-2-thiolate is O=Cc1c([S-])oc2ccccc12.[Na+].
What is the InChIKey of sodium 3-formyl-1-benzofuran-2-thiolate?
The InChIKey is FYPAPHFWINTLPX-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H6O2S.Na/c10-5-7-6-3-1-2-4-8(6)11-9(7)12;/h1-5,12H;/q;+1/p-1.
What are the key properties of sodium 3-formyl-1-benzofuran-2-thiolate?
sodium 3-formyl-1-benzofuran-2-thiolate has a molecular weight of 200.19 g/mol, XLogP of -0.84, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-formyl-1-benzofuran-2-thiolate is sourced from PubChem (CID 135057802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).