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

C13H14O2S — CID 25131838

IUPAC4-(3-propylthiophen-2-yl)benzene-1,2-diol
SMILESCCCc1ccsc1-c1ccc(O)c(O)c1
InChIInChI=1S/C13H14O2S/c1-2-3-9-6-7-16-13(9)10-4-5-11(14)12(15)8-10/h4-8,14-15H,2-3H2,1H3
InChIKeyMPNXAAIOTWZBKL-UHFFFAOYSA-N
MW234.32 g/mol
LogP3.78
Rot. Bonds3

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

4-(3-propylthiophen-2-yl)benzene-1,2-diol (PubChem CID 25131838) has the molecular formula C13H14O2S and a molecular weight of 234.32 g/mol. Its IUPAC name is 4-(3-propylthiophen-2-yl)benzene-1,2-diol.

Molecular Properties

Compound Name4-(3-propylthiophen-2-yl)benzene-1,2-diol
PubChem CID25131838
Molecular FormulaC13H14O2S
Molecular Weight234.32 g/mol
Exact Mass234.07
IUPAC Name4-(3-propylthiophen-2-yl)benzene-1,2-diol
SMILESCCCc1ccsc1-c1ccc(O)c(O)c1
InChIInChI=1S/C13H14O2S/c1-2-3-9-6-7-16-13(9)10-4-5-11(14)12(15)8-10/h4-8,14-15H,2-3H2,1H3
InChIKeyMPNXAAIOTWZBKL-UHFFFAOYSA-N
XLogP3.78
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 53.78
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-propylthiophen-2-yl)benzene-1,2-diol?
The IUPAC name of 4-(3-propylthiophen-2-yl)benzene-1,2-diol (CID 25131838) is 4-(3-propylthiophen-2-yl)benzene-1,2-diol.
What is the SMILES notation for 4-(3-propylthiophen-2-yl)benzene-1,2-diol?
The canonical SMILES for 4-(3-propylthiophen-2-yl)benzene-1,2-diol is CCCc1ccsc1-c1ccc(O)c(O)c1.
What is the InChIKey of 4-(3-propylthiophen-2-yl)benzene-1,2-diol?
The InChIKey is MPNXAAIOTWZBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2S/c1-2-3-9-6-7-16-13(9)10-4-5-11(14)12(15)8-10/h4-8,14-15H,2-3H2,1H3.
What are the key properties of 4-(3-propylthiophen-2-yl)benzene-1,2-diol?
4-(3-propylthiophen-2-yl)benzene-1,2-diol has a molecular weight of 234.32 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-propylthiophen-2-yl)benzene-1,2-diol is sourced from PubChem (CID 25131838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).