[1-(1,3-dithiolan-2-yl)naphthalen-2-yl] thiophene-2-carboxylate

C18H14O2S3 — CID 2743429

IUPAC[1-(1,3-dithiolan-2-yl)naphthalen-2-yl] thiophene-2-carboxylate
SMILESO=C(Oc1ccc2ccccc2c1C1SCCS1)c1cccs1
InChIInChI=1S/C18H14O2S3/c19-17(15-6-3-9-21-15)20-14-8-7-12-4-1-2-5-13(12)16(14)18-22-10-11-23-18/h1-9,18H,10-11H2
InChIKeyGZEZPVAVRQTTIU-UHFFFAOYSA-N
MW358.51 g/mol
LogP5.60
Rot. Bonds3

About [1-(1,3-dithiolan-2-yl)naphthalen-2-yl] thiophene-2-carboxylate

[1-(1,3-dithiolan-2-yl)naphthalen-2-yl] thiophene-2-carboxylate (PubChem CID 2743429) has the molecular formula C18H14O2S3 and a molecular weight of 358.51 g/mol. Its IUPAC name is [1-(1,3-dithiolan-2-yl)naphthalen-2-yl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[1-(1,3-dithiolan-2-yl)naphthalen-2-yl] thiophene-2-carboxylate
PubChem CID2743429
Molecular FormulaC18H14O2S3
Molecular Weight358.51 g/mol
Exact Mass358.02
IUPAC Name[1-(1,3-dithiolan-2-yl)naphthalen-2-yl] thiophene-2-carboxylate
SMILESO=C(Oc1ccc2ccccc2c1C1SCCS1)c1cccs1
InChIInChI=1S/C18H14O2S3/c19-17(15-6-3-9-21-15)20-14-8-7-12-4-1-2-5-13(12)16(14)18-22-10-11-23-18/h1-9,18H,10-11H2
InChIKeyGZEZPVAVRQTTIU-UHFFFAOYSA-N
XLogP5.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.51
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [1-(1,3-dithiolan-2-yl)naphthalen-2-yl] thiophene-2-carboxylate 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 [1-(1,3-dithiolan-2-yl)naphthalen-2-yl] thiophene-2-carboxylate?
The IUPAC name of [1-(1,3-dithiolan-2-yl)naphthalen-2-yl] thiophene-2-carboxylate (CID 2743429) is [1-(1,3-dithiolan-2-yl)naphthalen-2-yl] thiophene-2-carboxylate.
What is the SMILES notation for [1-(1,3-dithiolan-2-yl)naphthalen-2-yl] thiophene-2-carboxylate?
The canonical SMILES for [1-(1,3-dithiolan-2-yl)naphthalen-2-yl] thiophene-2-carboxylate is O=C(Oc1ccc2ccccc2c1C1SCCS1)c1cccs1.
What is the InChIKey of [1-(1,3-dithiolan-2-yl)naphthalen-2-yl] thiophene-2-carboxylate?
The InChIKey is GZEZPVAVRQTTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O2S3/c19-17(15-6-3-9-21-15)20-14-8-7-12-4-1-2-5-13(12)16(14)18-22-10-11-23-18/h1-9,18H,10-11H2.
What are the key properties of [1-(1,3-dithiolan-2-yl)naphthalen-2-yl] thiophene-2-carboxylate?
[1-(1,3-dithiolan-2-yl)naphthalen-2-yl] thiophene-2-carboxylate has a molecular weight of 358.51 g/mol, XLogP of 5.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-dithiolan-2-yl)naphthalen-2-yl] thiophene-2-carboxylate is sourced from PubChem (CID 2743429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).