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

C14H16O2S — CID 25130842

IUPAC4-(3-butylthiophen-2-yl)benzene-1,2-diol
SMILESCCCCc1ccsc1-c1ccc(O)c(O)c1
InChIInChI=1S/C14H16O2S/c1-2-3-4-10-7-8-17-14(10)11-5-6-12(15)13(16)9-11/h5-9,15-16H,2-4H2,1H3
InChIKeyXAUQCVJLIDMBFI-UHFFFAOYSA-N
MW248.35 g/mol
LogP4.17
Rot. Bonds4

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

4-(3-butylthiophen-2-yl)benzene-1,2-diol (PubChem CID 25130842) has the molecular formula C14H16O2S and a molecular weight of 248.35 g/mol. Its IUPAC name is 4-(3-butylthiophen-2-yl)benzene-1,2-diol.

Molecular Properties

Compound Name4-(3-butylthiophen-2-yl)benzene-1,2-diol
PubChem CID25130842
Molecular FormulaC14H16O2S
Molecular Weight248.35 g/mol
Exact Mass248.09
IUPAC Name4-(3-butylthiophen-2-yl)benzene-1,2-diol
SMILESCCCCc1ccsc1-c1ccc(O)c(O)c1
InChIInChI=1S/C14H16O2S/c1-2-3-4-10-7-8-17-14(10)11-5-6-12(15)13(16)9-11/h5-9,15-16H,2-4H2,1H3
InChIKeyXAUQCVJLIDMBFI-UHFFFAOYSA-N
XLogP4.17
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 54.17
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-butylthiophen-2-yl)benzene-1,2-diol?
The IUPAC name of 4-(3-butylthiophen-2-yl)benzene-1,2-diol (CID 25130842) is 4-(3-butylthiophen-2-yl)benzene-1,2-diol.
What is the SMILES notation for 4-(3-butylthiophen-2-yl)benzene-1,2-diol?
The canonical SMILES for 4-(3-butylthiophen-2-yl)benzene-1,2-diol is CCCCc1ccsc1-c1ccc(O)c(O)c1.
What is the InChIKey of 4-(3-butylthiophen-2-yl)benzene-1,2-diol?
The InChIKey is XAUQCVJLIDMBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2S/c1-2-3-4-10-7-8-17-14(10)11-5-6-12(15)13(16)9-11/h5-9,15-16H,2-4H2,1H3.
What are the key properties of 4-(3-butylthiophen-2-yl)benzene-1,2-diol?
4-(3-butylthiophen-2-yl)benzene-1,2-diol has a molecular weight of 248.35 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-butylthiophen-2-yl)benzene-1,2-diol is sourced from PubChem (CID 25130842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).