[1-(1,3-dithiolan-2-yl)naphthalen-2-yl] 4-tert-butylbenzoate

C24H24O2S2 — CID 2743427

IUPAC[1-(1,3-dithiolan-2-yl)naphthalen-2-yl] 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)Oc2ccc3ccccc3c2C2SCCS2)cc1
InChIInChI=1S/C24H24O2S2/c1-24(2,3)18-11-8-17(9-12-18)22(25)26-20-13-10-16-6-4-5-7-19(16)21(20)23-27-14-15-28-23/h4-13,23H,14-15H2,1-3H3
InChIKeyAEYISSXLWWDWKO-UHFFFAOYSA-N
MW408.59 g/mol
LogP6.84
Rot. Bonds3

About [1-(1,3-dithiolan-2-yl)naphthalen-2-yl] 4-tert-butylbenzoate

[1-(1,3-dithiolan-2-yl)naphthalen-2-yl] 4-tert-butylbenzoate (PubChem CID 2743427) has the molecular formula C24H24O2S2 and a molecular weight of 408.59 g/mol. Its IUPAC name is [1-(1,3-dithiolan-2-yl)naphthalen-2-yl] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[1-(1,3-dithiolan-2-yl)naphthalen-2-yl] 4-tert-butylbenzoate
PubChem CID2743427
Molecular FormulaC24H24O2S2
Molecular Weight408.59 g/mol
Exact Mass408.12
IUPAC Name[1-(1,3-dithiolan-2-yl)naphthalen-2-yl] 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)Oc2ccc3ccccc3c2C2SCCS2)cc1
InChIInChI=1S/C24H24O2S2/c1-24(2,3)18-11-8-17(9-12-18)22(25)26-20-13-10-16-6-4-5-7-19(16)21(20)23-27-14-15-28-23/h4-13,23H,14-15H2,1-3H3
InChIKeyAEYISSXLWWDWKO-UHFFFAOYSA-N
XLogP6.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.59
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [1-(1,3-dithiolan-2-yl)naphthalen-2-yl] 4-tert-butylbenzoate 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] 4-tert-butylbenzoate?
The IUPAC name of [1-(1,3-dithiolan-2-yl)naphthalen-2-yl] 4-tert-butylbenzoate (CID 2743427) is [1-(1,3-dithiolan-2-yl)naphthalen-2-yl] 4-tert-butylbenzoate.
What is the SMILES notation for [1-(1,3-dithiolan-2-yl)naphthalen-2-yl] 4-tert-butylbenzoate?
The canonical SMILES for [1-(1,3-dithiolan-2-yl)naphthalen-2-yl] 4-tert-butylbenzoate is CC(C)(C)c1ccc(C(=O)Oc2ccc3ccccc3c2C2SCCS2)cc1.
What is the InChIKey of [1-(1,3-dithiolan-2-yl)naphthalen-2-yl] 4-tert-butylbenzoate?
The InChIKey is AEYISSXLWWDWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O2S2/c1-24(2,3)18-11-8-17(9-12-18)22(25)26-20-13-10-16-6-4-5-7-19(16)21(20)23-27-14-15-28-23/h4-13,23H,14-15H2,1-3H3.
What are the key properties of [1-(1,3-dithiolan-2-yl)naphthalen-2-yl] 4-tert-butylbenzoate?
[1-(1,3-dithiolan-2-yl)naphthalen-2-yl] 4-tert-butylbenzoate has a molecular weight of 408.59 g/mol, XLogP of 6.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-dithiolan-2-yl)naphthalen-2-yl] 4-tert-butylbenzoate is sourced from PubChem (CID 2743427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).