(4-hydroxy-2,5-diphenylthiophen-3-yl) methyl carbonate

C18H14O4S — CID 56622870

IUPAC(4-hydroxy-2,5-diphenylthiophen-3-yl) methyl carbonate
SMILESCOC(=O)Oc1c(-c2ccccc2)sc(-c2ccccc2)c1O
InChIInChI=1S/C18H14O4S/c1-21-18(20)22-15-14(19)16(12-8-4-2-5-9-12)23-17(15)13-10-6-3-7-11-13/h2-11,19H,1H3
InChIKeyOILWFYSGGXCQIH-UHFFFAOYSA-N
MW326.37 g/mol
LogP4.93
Rot. Bonds3

About (4-hydroxy-2,5-diphenylthiophen-3-yl) methyl carbonate

(4-hydroxy-2,5-diphenylthiophen-3-yl) methyl carbonate (PubChem CID 56622870) has the molecular formula C18H14O4S and a molecular weight of 326.37 g/mol. Its IUPAC name is (4-hydroxy-2,5-diphenylthiophen-3-yl) methyl carbonate.

Molecular Properties

Compound Name(4-hydroxy-2,5-diphenylthiophen-3-yl) methyl carbonate
PubChem CID56622870
Molecular FormulaC18H14O4S
Molecular Weight326.37 g/mol
Exact Mass326.06
IUPAC Name(4-hydroxy-2,5-diphenylthiophen-3-yl) methyl carbonate
SMILESCOC(=O)Oc1c(-c2ccccc2)sc(-c2ccccc2)c1O
InChIInChI=1S/C18H14O4S/c1-21-18(20)22-15-14(19)16(12-8-4-2-5-9-12)23-17(15)13-10-6-3-7-11-13/h2-11,19H,1H3
InChIKeyOILWFYSGGXCQIH-UHFFFAOYSA-N
XLogP4.93
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-2,5-diphenylthiophen-3-yl) methyl carbonate?
The IUPAC name of (4-hydroxy-2,5-diphenylthiophen-3-yl) methyl carbonate (CID 56622870) is (4-hydroxy-2,5-diphenylthiophen-3-yl) methyl carbonate.
What is the SMILES notation for (4-hydroxy-2,5-diphenylthiophen-3-yl) methyl carbonate?
The canonical SMILES for (4-hydroxy-2,5-diphenylthiophen-3-yl) methyl carbonate is COC(=O)Oc1c(-c2ccccc2)sc(-c2ccccc2)c1O.
What is the InChIKey of (4-hydroxy-2,5-diphenylthiophen-3-yl) methyl carbonate?
The InChIKey is OILWFYSGGXCQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O4S/c1-21-18(20)22-15-14(19)16(12-8-4-2-5-9-12)23-17(15)13-10-6-3-7-11-13/h2-11,19H,1H3.
What are the key properties of (4-hydroxy-2,5-diphenylthiophen-3-yl) methyl carbonate?
(4-hydroxy-2,5-diphenylthiophen-3-yl) methyl carbonate has a molecular weight of 326.37 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-2,5-diphenylthiophen-3-yl) methyl carbonate is sourced from PubChem (CID 56622870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).