7-(2-thiophen-2-ylthiophen-3-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ol

C17H10OS4 — CID 58567994

IUPAC7-(2-thiophen-2-ylthiophen-3-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ol
SMILESOC1(c2ccsc2-c2cccs2)c2ccsc2-c2sccc21
InChIInChI=1S/C17H10OS4/c18-17(10-3-7-20-14(10)13-2-1-6-19-13)11-4-8-21-15(11)16-12(17)5-9-22-16/h1-9,18H
InChIKeyGMKDTFHAHHDHML-UHFFFAOYSA-N
MW358.53 g/mol
LogP5.86
Rot. Bonds2

About 7-(2-thiophen-2-ylthiophen-3-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ol

7-(2-thiophen-2-ylthiophen-3-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ol (PubChem CID 58567994) has the molecular formula C17H10OS4 and a molecular weight of 358.53 g/mol. Its IUPAC name is 7-(2-thiophen-2-ylthiophen-3-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ol.

Molecular Properties

Compound Name7-(2-thiophen-2-ylthiophen-3-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ol
PubChem CID58567994
Molecular FormulaC17H10OS4
Molecular Weight358.53 g/mol
Exact Mass357.96
IUPAC Name7-(2-thiophen-2-ylthiophen-3-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ol
SMILESOC1(c2ccsc2-c2cccs2)c2ccsc2-c2sccc21
InChIInChI=1S/C17H10OS4/c18-17(10-3-7-20-14(10)13-2-1-6-19-13)11-4-8-21-15(11)16-12(17)5-9-22-16/h1-9,18H
InChIKeyGMKDTFHAHHDHML-UHFFFAOYSA-N
XLogP5.86
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.53
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(2-thiophen-2-ylthiophen-3-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ol?
The IUPAC name of 7-(2-thiophen-2-ylthiophen-3-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ol (CID 58567994) is 7-(2-thiophen-2-ylthiophen-3-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ol.
What is the SMILES notation for 7-(2-thiophen-2-ylthiophen-3-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ol?
The canonical SMILES for 7-(2-thiophen-2-ylthiophen-3-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ol is OC1(c2ccsc2-c2cccs2)c2ccsc2-c2sccc21.
What is the InChIKey of 7-(2-thiophen-2-ylthiophen-3-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ol?
The InChIKey is GMKDTFHAHHDHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10OS4/c18-17(10-3-7-20-14(10)13-2-1-6-19-13)11-4-8-21-15(11)16-12(17)5-9-22-16/h1-9,18H.
What are the key properties of 7-(2-thiophen-2-ylthiophen-3-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ol?
7-(2-thiophen-2-ylthiophen-3-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ol has a molecular weight of 358.53 g/mol, XLogP of 5.86, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-thiophen-2-ylthiophen-3-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ol is sourced from PubChem (CID 58567994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).