4-[5-(3,4-dihydroxyphenyl)thiophen-2-yl]benzene-1,2-diol

C16H12O4S — CID 66548559

IUPAC4-[5-(3,4-dihydroxyphenyl)thiophen-2-yl]benzene-1,2-diol
SMILESOc1ccc(-c2ccc(-c3ccc(O)c(O)c3)s2)cc1O
InChIInChI=1S/C16H12O4S/c17-11-3-1-9(7-13(11)19)15-5-6-16(21-15)10-2-4-12(18)14(20)8-10/h1-8,17-20H
InChIKeyNXMDFVUDNRPFIE-UHFFFAOYSA-N
MW300.34 g/mol
LogP3.90
Rot. Bonds2

About 4-[5-(3,4-dihydroxyphenyl)thiophen-2-yl]benzene-1,2-diol

4-[5-(3,4-dihydroxyphenyl)thiophen-2-yl]benzene-1,2-diol (PubChem CID 66548559) has the molecular formula C16H12O4S and a molecular weight of 300.34 g/mol. Its IUPAC name is 4-[5-(3,4-dihydroxyphenyl)thiophen-2-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[5-(3,4-dihydroxyphenyl)thiophen-2-yl]benzene-1,2-diol
PubChem CID66548559
Molecular FormulaC16H12O4S
Molecular Weight300.34 g/mol
Exact Mass300.05
IUPAC Name4-[5-(3,4-dihydroxyphenyl)thiophen-2-yl]benzene-1,2-diol
SMILESOc1ccc(-c2ccc(-c3ccc(O)c(O)c3)s2)cc1O
InChIInChI=1S/C16H12O4S/c17-11-3-1-9(7-13(11)19)15-5-6-16(21-15)10-2-4-12(18)14(20)8-10/h1-8,17-20H
InChIKeyNXMDFVUDNRPFIE-UHFFFAOYSA-N
XLogP3.90
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,4-dihydroxyphenyl)thiophen-2-yl]benzene-1,2-diol?
The IUPAC name of 4-[5-(3,4-dihydroxyphenyl)thiophen-2-yl]benzene-1,2-diol (CID 66548559) is 4-[5-(3,4-dihydroxyphenyl)thiophen-2-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[5-(3,4-dihydroxyphenyl)thiophen-2-yl]benzene-1,2-diol?
The canonical SMILES for 4-[5-(3,4-dihydroxyphenyl)thiophen-2-yl]benzene-1,2-diol is Oc1ccc(-c2ccc(-c3ccc(O)c(O)c3)s2)cc1O.
What is the InChIKey of 4-[5-(3,4-dihydroxyphenyl)thiophen-2-yl]benzene-1,2-diol?
The InChIKey is NXMDFVUDNRPFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O4S/c17-11-3-1-9(7-13(11)19)15-5-6-16(21-15)10-2-4-12(18)14(20)8-10/h1-8,17-20H.
What are the key properties of 4-[5-(3,4-dihydroxyphenyl)thiophen-2-yl]benzene-1,2-diol?
4-[5-(3,4-dihydroxyphenyl)thiophen-2-yl]benzene-1,2-diol has a molecular weight of 300.34 g/mol, XLogP of 3.90, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,4-dihydroxyphenyl)thiophen-2-yl]benzene-1,2-diol is sourced from PubChem (CID 66548559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).