[2-sulfanylidene-5-(thiophen-2-ylmethyl)-1,3-dithiol-4-yl]-thiophen-2-ylmethanone

C13H8OS5 — CID 10854676

IUPAC[2-sulfanylidene-5-(thiophen-2-ylmethyl)-1,3-dithiol-4-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)c1sc(=S)sc1Cc1cccs1
InChIInChI=1S/C13H8OS5/c14-11(9-4-2-6-17-9)12-10(18-13(15)19-12)7-8-3-1-5-16-8/h1-6H,7H2
InChIKeyPDGHYZKDEQFFSP-UHFFFAOYSA-N
MW340.54 g/mol
LogP5.48
Rot. Bonds4

About [2-sulfanylidene-5-(thiophen-2-ylmethyl)-1,3-dithiol-4-yl]-thiophen-2-ylmethanone

[2-sulfanylidene-5-(thiophen-2-ylmethyl)-1,3-dithiol-4-yl]-thiophen-2-ylmethanone (PubChem CID 10854676) has the molecular formula C13H8OS5 and a molecular weight of 340.54 g/mol. Its IUPAC name is [2-sulfanylidene-5-(thiophen-2-ylmethyl)-1,3-dithiol-4-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[2-sulfanylidene-5-(thiophen-2-ylmethyl)-1,3-dithiol-4-yl]-thiophen-2-ylmethanone
PubChem CID10854676
Molecular FormulaC13H8OS5
Molecular Weight340.54 g/mol
Exact Mass339.92
IUPAC Name[2-sulfanylidene-5-(thiophen-2-ylmethyl)-1,3-dithiol-4-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)c1sc(=S)sc1Cc1cccs1
InChIInChI=1S/C13H8OS5/c14-11(9-4-2-6-17-9)12-10(18-13(15)19-12)7-8-3-1-5-16-8/h1-6H,7H2
InChIKeyPDGHYZKDEQFFSP-UHFFFAOYSA-N
XLogP5.48
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.54
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-sulfanylidene-5-(thiophen-2-ylmethyl)-1,3-dithiol-4-yl]-thiophen-2-ylmethanone?
The IUPAC name of [2-sulfanylidene-5-(thiophen-2-ylmethyl)-1,3-dithiol-4-yl]-thiophen-2-ylmethanone (CID 10854676) is [2-sulfanylidene-5-(thiophen-2-ylmethyl)-1,3-dithiol-4-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [2-sulfanylidene-5-(thiophen-2-ylmethyl)-1,3-dithiol-4-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [2-sulfanylidene-5-(thiophen-2-ylmethyl)-1,3-dithiol-4-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)c1sc(=S)sc1Cc1cccs1.
What is the InChIKey of [2-sulfanylidene-5-(thiophen-2-ylmethyl)-1,3-dithiol-4-yl]-thiophen-2-ylmethanone?
The InChIKey is PDGHYZKDEQFFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8OS5/c14-11(9-4-2-6-17-9)12-10(18-13(15)19-12)7-8-3-1-5-16-8/h1-6H,7H2.
What are the key properties of [2-sulfanylidene-5-(thiophen-2-ylmethyl)-1,3-dithiol-4-yl]-thiophen-2-ylmethanone?
[2-sulfanylidene-5-(thiophen-2-ylmethyl)-1,3-dithiol-4-yl]-thiophen-2-ylmethanone has a molecular weight of 340.54 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-sulfanylidene-5-(thiophen-2-ylmethyl)-1,3-dithiol-4-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 10854676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).