S-(2,2-dithiophen-2-ylacetyl)sulfanyl 2,2-dithiophen-2-ylethanethioate

C20H14O2S6 — CID 141308355

IUPACS-(2,2-dithiophen-2-ylacetyl)sulfanyl 2,2-dithiophen-2-ylethanethioate
SMILESO=C(SSC(=O)C(c1cccs1)c1cccs1)C(c1cccs1)c1cccs1
InChIInChI=1S/C20H14O2S6/c21-19(17(13-5-1-9-23-13)14-6-2-10-24-14)27-28-20(22)18(15-7-3-11-25-15)16-8-4-12-26-16/h1-12,17-18H
InChIKeyHQNQZMDCEKXOAN-UHFFFAOYSA-N
MW478.73 g/mol
LogP7.33
Rot. Bonds6

About S-(2,2-dithiophen-2-ylacetyl)sulfanyl 2,2-dithiophen-2-ylethanethioate

S-(2,2-dithiophen-2-ylacetyl)sulfanyl 2,2-dithiophen-2-ylethanethioate (PubChem CID 141308355) has the molecular formula C20H14O2S6 and a molecular weight of 478.73 g/mol. Its IUPAC name is S-(2,2-dithiophen-2-ylacetyl)sulfanyl 2,2-dithiophen-2-ylethanethioate.

Molecular Properties

Compound NameS-(2,2-dithiophen-2-ylacetyl)sulfanyl 2,2-dithiophen-2-ylethanethioate
PubChem CID141308355
Molecular FormulaC20H14O2S6
Molecular Weight478.73 g/mol
Exact Mass477.93
IUPAC NameS-(2,2-dithiophen-2-ylacetyl)sulfanyl 2,2-dithiophen-2-ylethanethioate
SMILESO=C(SSC(=O)C(c1cccs1)c1cccs1)C(c1cccs1)c1cccs1
InChIInChI=1S/C20H14O2S6/c21-19(17(13-5-1-9-23-13)14-6-2-10-24-14)27-28-20(22)18(15-7-3-11-25-15)16-8-4-12-26-16/h1-12,17-18H
InChIKeyHQNQZMDCEKXOAN-UHFFFAOYSA-N
XLogP7.33
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.73
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze S-(2,2-dithiophen-2-ylacetyl)sulfanyl 2,2-dithiophen-2-ylethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

formyl thiophene-2-carboxylate
CID 22645353
[(1R,2R)-2-acetyloxy-1,2-dithiophen-2-ylethyl] acetate
CID 10710099
1-thiophen-2-ylprop-2-enyl hydrogen carbonate
CID 101142664
1,2-dithiophen-2-ylethane-1,2-diol
CID 11128014
azane;formyl thiophene-2-carboxylate
CID 174676100
methyl 2-thiophen-2-ylpropanoate
CID 12819459
1-hydroxy-1-thiophen-2-ylpropan-2-one
CID 15048018
hydroxy-[hydroxy(thiophen-2-yl)methyl]-oxophosphanium
CID 138963278
2-(carbamoylamino)-2-thiophen-2-ylacetamide
CID 54396307
methyl 2-chloro-2-thiophen-2-ylacetate
CID 60704267
(2R,3S)-2-azaniumyl-3-hydroxy-3-thiophen-2-ylpropanoate
CID 6994522
2-iodo-2-thiophen-2-ylacetamide
CID 66740112

Frequently Asked Questions

What is the IUPAC name of S-(2,2-dithiophen-2-ylacetyl)sulfanyl 2,2-dithiophen-2-ylethanethioate?
The IUPAC name of S-(2,2-dithiophen-2-ylacetyl)sulfanyl 2,2-dithiophen-2-ylethanethioate (CID 141308355) is S-(2,2-dithiophen-2-ylacetyl)sulfanyl 2,2-dithiophen-2-ylethanethioate.
What is the SMILES notation for S-(2,2-dithiophen-2-ylacetyl)sulfanyl 2,2-dithiophen-2-ylethanethioate?
The canonical SMILES for S-(2,2-dithiophen-2-ylacetyl)sulfanyl 2,2-dithiophen-2-ylethanethioate is O=C(SSC(=O)C(c1cccs1)c1cccs1)C(c1cccs1)c1cccs1.
What is the InChIKey of S-(2,2-dithiophen-2-ylacetyl)sulfanyl 2,2-dithiophen-2-ylethanethioate?
The InChIKey is HQNQZMDCEKXOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O2S6/c21-19(17(13-5-1-9-23-13)14-6-2-10-24-14)27-28-20(22)18(15-7-3-11-25-15)16-8-4-12-26-16/h1-12,17-18H.
What are the key properties of S-(2,2-dithiophen-2-ylacetyl)sulfanyl 2,2-dithiophen-2-ylethanethioate?
S-(2,2-dithiophen-2-ylacetyl)sulfanyl 2,2-dithiophen-2-ylethanethioate has a molecular weight of 478.73 g/mol, XLogP of 7.33, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2,2-dithiophen-2-ylacetyl)sulfanyl 2,2-dithiophen-2-ylethanethioate is sourced from PubChem (CID 141308355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).