[6-(hydroxymethyl)-2,5-bis(thieno[3,2-b]thiophen-5-yl)thieno[3,2-b]thiophen-3-yl]methanol

C20H12O2S6 — CID 137421925

IUPAC[6-(hydroxymethyl)-2,5-bis(thieno[3,2-b]thiophen-5-yl)thieno[3,2-b]thiophen-3-yl]methanol
SMILESOCc1c(-c2cc3sccc3s2)sc2c(CO)c(-c3cc4sccc4s3)sc12
InChIInChI=1S/C20H12O2S6/c21-7-9-17(15-5-13-11(25-15)1-3-23-13)27-20-10(8-22)18(28-19(9)20)16-6-14-12(26-16)2-4-24-14/h1-6,21-22H,7-8H2
InChIKeyROUFXTQKAVZPMU-UHFFFAOYSA-N
MW476.72 g/mol
LogP7.83
Rot. Bonds4

About [6-(hydroxymethyl)-2,5-bis(thieno[3,2-b]thiophen-5-yl)thieno[3,2-b]thiophen-3-yl]methanol

[6-(hydroxymethyl)-2,5-bis(thieno[3,2-b]thiophen-5-yl)thieno[3,2-b]thiophen-3-yl]methanol (PubChem CID 137421925) has the molecular formula C20H12O2S6 and a molecular weight of 476.72 g/mol. Its IUPAC name is [6-(hydroxymethyl)-2,5-bis(thieno[3,2-b]thiophen-5-yl)thieno[3,2-b]thiophen-3-yl]methanol.

Molecular Properties

Compound Name[6-(hydroxymethyl)-2,5-bis(thieno[3,2-b]thiophen-5-yl)thieno[3,2-b]thiophen-3-yl]methanol
PubChem CID137421925
Molecular FormulaC20H12O2S6
Molecular Weight476.72 g/mol
Exact Mass475.92
IUPAC Name[6-(hydroxymethyl)-2,5-bis(thieno[3,2-b]thiophen-5-yl)thieno[3,2-b]thiophen-3-yl]methanol
SMILESOCc1c(-c2cc3sccc3s2)sc2c(CO)c(-c3cc4sccc4s3)sc12
InChIInChI=1S/C20H12O2S6/c21-7-9-17(15-5-13-11(25-15)1-3-23-13)27-20-10(8-22)18(28-19(9)20)16-6-14-12(26-16)2-4-24-14/h1-6,21-22H,7-8H2
InChIKeyROUFXTQKAVZPMU-UHFFFAOYSA-N
XLogP7.83
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.72
LogP ≤ 57.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [6-(hydroxymethyl)-2,5-bis(thieno[3,2-b]thiophen-5-yl)thieno[3,2-b]thiophen-3-yl]methanol?
The IUPAC name of [6-(hydroxymethyl)-2,5-bis(thieno[3,2-b]thiophen-5-yl)thieno[3,2-b]thiophen-3-yl]methanol (CID 137421925) is [6-(hydroxymethyl)-2,5-bis(thieno[3,2-b]thiophen-5-yl)thieno[3,2-b]thiophen-3-yl]methanol.
What is the SMILES notation for [6-(hydroxymethyl)-2,5-bis(thieno[3,2-b]thiophen-5-yl)thieno[3,2-b]thiophen-3-yl]methanol?
The canonical SMILES for [6-(hydroxymethyl)-2,5-bis(thieno[3,2-b]thiophen-5-yl)thieno[3,2-b]thiophen-3-yl]methanol is OCc1c(-c2cc3sccc3s2)sc2c(CO)c(-c3cc4sccc4s3)sc12.
What is the InChIKey of [6-(hydroxymethyl)-2,5-bis(thieno[3,2-b]thiophen-5-yl)thieno[3,2-b]thiophen-3-yl]methanol?
The InChIKey is ROUFXTQKAVZPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12O2S6/c21-7-9-17(15-5-13-11(25-15)1-3-23-13)27-20-10(8-22)18(28-19(9)20)16-6-14-12(26-16)2-4-24-14/h1-6,21-22H,7-8H2.
What are the key properties of [6-(hydroxymethyl)-2,5-bis(thieno[3,2-b]thiophen-5-yl)thieno[3,2-b]thiophen-3-yl]methanol?
[6-(hydroxymethyl)-2,5-bis(thieno[3,2-b]thiophen-5-yl)thieno[3,2-b]thiophen-3-yl]methanol has a molecular weight of 476.72 g/mol, XLogP of 7.83, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(hydroxymethyl)-2,5-bis(thieno[3,2-b]thiophen-5-yl)thieno[3,2-b]thiophen-3-yl]methanol is sourced from PubChem (CID 137421925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).