4-amino-2-sulfanyl-1-benzothiophene-6-carbaldehyde

C9H7NOS2 — CID 131218721

IUPAC4-amino-2-sulfanyl-1-benzothiophene-6-carbaldehyde
SMILESNc1cc(C=O)cc2sc(S)cc12
InChIInChI=1S/C9H7NOS2/c10-7-1-5(4-11)2-8-6(7)3-9(12)13-8/h1-4,12H,10H2
InChIKeyVBIVHEPRXIURIY-UHFFFAOYSA-N
MW209.30 g/mol
LogP2.58
Rot. Bonds1

About 4-amino-2-sulfanyl-1-benzothiophene-6-carbaldehyde

4-amino-2-sulfanyl-1-benzothiophene-6-carbaldehyde (PubChem CID 131218721) has the molecular formula C9H7NOS2 and a molecular weight of 209.30 g/mol. Its IUPAC name is 4-amino-2-sulfanyl-1-benzothiophene-6-carbaldehyde.

Molecular Properties

Compound Name4-amino-2-sulfanyl-1-benzothiophene-6-carbaldehyde
PubChem CID131218721
Molecular FormulaC9H7NOS2
Molecular Weight209.30 g/mol
Exact Mass209.00
IUPAC Name4-amino-2-sulfanyl-1-benzothiophene-6-carbaldehyde
SMILESNc1cc(C=O)cc2sc(S)cc12
InChIInChI=1S/C9H7NOS2/c10-7-1-5(4-11)2-8-6(7)3-9(12)13-8/h1-4,12H,10H2
InChIKeyVBIVHEPRXIURIY-UHFFFAOYSA-N
XLogP2.58
TPSA43.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.30
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-sulfanyl-1-benzothiophene-6-carbaldehyde?
The IUPAC name of 4-amino-2-sulfanyl-1-benzothiophene-6-carbaldehyde (CID 131218721) is 4-amino-2-sulfanyl-1-benzothiophene-6-carbaldehyde.
What is the SMILES notation for 4-amino-2-sulfanyl-1-benzothiophene-6-carbaldehyde?
The canonical SMILES for 4-amino-2-sulfanyl-1-benzothiophene-6-carbaldehyde is Nc1cc(C=O)cc2sc(S)cc12.
What is the InChIKey of 4-amino-2-sulfanyl-1-benzothiophene-6-carbaldehyde?
The InChIKey is VBIVHEPRXIURIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NOS2/c10-7-1-5(4-11)2-8-6(7)3-9(12)13-8/h1-4,12H,10H2.
What are the key properties of 4-amino-2-sulfanyl-1-benzothiophene-6-carbaldehyde?
4-amino-2-sulfanyl-1-benzothiophene-6-carbaldehyde has a molecular weight of 209.30 g/mol, XLogP of 2.58, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-sulfanyl-1-benzothiophene-6-carbaldehyde is sourced from PubChem (CID 131218721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).