4-(3-ethylthiophen-2-yl)benzene-1,2-diol

C12H12O2S — CID 24875311

IUPAC4-(3-ethylthiophen-2-yl)benzene-1,2-diol
SMILESCCc1ccsc1-c1ccc(O)c(O)c1
InChIInChI=1S/C12H12O2S/c1-2-8-5-6-15-12(8)9-3-4-10(13)11(14)7-9/h3-7,13-14H,2H2,1H3
InChIKeyVXLXQOMDQVQQLA-UHFFFAOYSA-N
MW220.29 g/mol
LogP3.39
Rot. Bonds2

About 4-(3-ethylthiophen-2-yl)benzene-1,2-diol

4-(3-ethylthiophen-2-yl)benzene-1,2-diol (PubChem CID 24875311) has the molecular formula C12H12O2S and a molecular weight of 220.29 g/mol. Its IUPAC name is 4-(3-ethylthiophen-2-yl)benzene-1,2-diol.

Molecular Properties

Compound Name4-(3-ethylthiophen-2-yl)benzene-1,2-diol
PubChem CID24875311
Molecular FormulaC12H12O2S
Molecular Weight220.29 g/mol
Exact Mass220.06
IUPAC Name4-(3-ethylthiophen-2-yl)benzene-1,2-diol
SMILESCCc1ccsc1-c1ccc(O)c(O)c1
InChIInChI=1S/C12H12O2S/c1-2-8-5-6-15-12(8)9-3-4-10(13)11(14)7-9/h3-7,13-14H,2H2,1H3
InChIKeyVXLXQOMDQVQQLA-UHFFFAOYSA-N
XLogP3.39
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3-ethylthiophen-2-yl)benzene-1,2-diol?
The IUPAC name of 4-(3-ethylthiophen-2-yl)benzene-1,2-diol (CID 24875311) is 4-(3-ethylthiophen-2-yl)benzene-1,2-diol.
What is the SMILES notation for 4-(3-ethylthiophen-2-yl)benzene-1,2-diol?
The canonical SMILES for 4-(3-ethylthiophen-2-yl)benzene-1,2-diol is CCc1ccsc1-c1ccc(O)c(O)c1.
What is the InChIKey of 4-(3-ethylthiophen-2-yl)benzene-1,2-diol?
The InChIKey is VXLXQOMDQVQQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2S/c1-2-8-5-6-15-12(8)9-3-4-10(13)11(14)7-9/h3-7,13-14H,2H2,1H3.
What are the key properties of 4-(3-ethylthiophen-2-yl)benzene-1,2-diol?
4-(3-ethylthiophen-2-yl)benzene-1,2-diol has a molecular weight of 220.29 g/mol, XLogP of 3.39, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethylthiophen-2-yl)benzene-1,2-diol is sourced from PubChem (CID 24875311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).