[amino-[(3-oxo-1H-2-benzofuran-1-yl)sulfanyl]methylidene]azanium

C9H9N2O2S+ — CID 102440888

IUPAC[amino-[(3-oxo-1H-2-benzofuran-1-yl)sulfanyl]methylidene]azanium
SMILESNC(=[NH2+])SC1OC(=O)c2ccccc21
InChIInChI=1S/C9H8N2O2S/c10-9(11)14-8-6-4-2-1-3-5(6)7(12)13-8/h1-4,8H,(H3,10,11)/p+1
InChIKeyWEBSOMUMAFPELM-UHFFFAOYSA-O
MW209.25 g/mol
LogP-0.34
Rot. Bonds1

About [amino-[(3-oxo-1H-2-benzofuran-1-yl)sulfanyl]methylidene]azanium

[amino-[(3-oxo-1H-2-benzofuran-1-yl)sulfanyl]methylidene]azanium (PubChem CID 102440888) has the molecular formula C9H9N2O2S+ and a molecular weight of 209.25 g/mol. Its IUPAC name is [amino-[(3-oxo-1H-2-benzofuran-1-yl)sulfanyl]methylidene]azanium.

Molecular Properties

Compound Name[amino-[(3-oxo-1H-2-benzofuran-1-yl)sulfanyl]methylidene]azanium
PubChem CID102440888
Molecular FormulaC9H9N2O2S+
Molecular Weight209.25 g/mol
Exact Mass209.04
IUPAC Name[amino-[(3-oxo-1H-2-benzofuran-1-yl)sulfanyl]methylidene]azanium
SMILESNC(=[NH2+])SC1OC(=O)c2ccccc21
InChIInChI=1S/C9H8N2O2S/c10-9(11)14-8-6-4-2-1-3-5(6)7(12)13-8/h1-4,8H,(H3,10,11)/p+1
InChIKeyWEBSOMUMAFPELM-UHFFFAOYSA-O
XLogP-0.34
TPSA77.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [amino-[(3-oxo-1H-2-benzofuran-1-yl)sulfanyl]methylidene]azanium?
The IUPAC name of [amino-[(3-oxo-1H-2-benzofuran-1-yl)sulfanyl]methylidene]azanium (CID 102440888) is [amino-[(3-oxo-1H-2-benzofuran-1-yl)sulfanyl]methylidene]azanium.
What is the SMILES notation for [amino-[(3-oxo-1H-2-benzofuran-1-yl)sulfanyl]methylidene]azanium?
The canonical SMILES for [amino-[(3-oxo-1H-2-benzofuran-1-yl)sulfanyl]methylidene]azanium is NC(=[NH2+])SC1OC(=O)c2ccccc21.
What is the InChIKey of [amino-[(3-oxo-1H-2-benzofuran-1-yl)sulfanyl]methylidene]azanium?
The InChIKey is WEBSOMUMAFPELM-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H8N2O2S/c10-9(11)14-8-6-4-2-1-3-5(6)7(12)13-8/h1-4,8H,(H3,10,11)/p+1.
What are the key properties of [amino-[(3-oxo-1H-2-benzofuran-1-yl)sulfanyl]methylidene]azanium?
[amino-[(3-oxo-1H-2-benzofuran-1-yl)sulfanyl]methylidene]azanium has a molecular weight of 209.25 g/mol, XLogP of -0.34, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[(3-oxo-1H-2-benzofuran-1-yl)sulfanyl]methylidene]azanium is sourced from PubChem (CID 102440888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).