4-[5-[5-(hydroxymethyl)thiophen-2-yl]thiophen-2-yl]but-3-yne-1,2-diol

C13H12O3S2 — CID 46842529

IUPAC4-[5-[5-(hydroxymethyl)thiophen-2-yl]thiophen-2-yl]but-3-yne-1,2-diol
SMILESOCc1ccc(-c2ccc(C#CC(O)CO)s2)s1
InChIInChI=1S/C13H12O3S2/c14-7-9(16)1-2-10-3-5-12(17-10)13-6-4-11(8-15)18-13/h3-6,9,14-16H,7-8H2
InChIKeyWNRIEIDIQRVQRK-UHFFFAOYSA-N
MW280.37 g/mol
LogP1.67
Rot. Bonds3

About 4-[5-[5-(hydroxymethyl)thiophen-2-yl]thiophen-2-yl]but-3-yne-1,2-diol

4-[5-[5-(hydroxymethyl)thiophen-2-yl]thiophen-2-yl]but-3-yne-1,2-diol (PubChem CID 46842529) has the molecular formula C13H12O3S2 and a molecular weight of 280.37 g/mol. Its IUPAC name is 4-[5-[5-(hydroxymethyl)thiophen-2-yl]thiophen-2-yl]but-3-yne-1,2-diol.

Molecular Properties

Compound Name4-[5-[5-(hydroxymethyl)thiophen-2-yl]thiophen-2-yl]but-3-yne-1,2-diol
PubChem CID46842529
Molecular FormulaC13H12O3S2
Molecular Weight280.37 g/mol
Exact Mass280.02
IUPAC Name4-[5-[5-(hydroxymethyl)thiophen-2-yl]thiophen-2-yl]but-3-yne-1,2-diol
SMILESOCc1ccc(-c2ccc(C#CC(O)CO)s2)s1
InChIInChI=1S/C13H12O3S2/c14-7-9(16)1-2-10-3-5-12(17-10)13-6-4-11(8-15)18-13/h3-6,9,14-16H,7-8H2
InChIKeyWNRIEIDIQRVQRK-UHFFFAOYSA-N
XLogP1.67
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[5-(hydroxymethyl)thiophen-2-yl]thiophen-2-yl]but-3-yne-1,2-diol?
The IUPAC name of 4-[5-[5-(hydroxymethyl)thiophen-2-yl]thiophen-2-yl]but-3-yne-1,2-diol (CID 46842529) is 4-[5-[5-(hydroxymethyl)thiophen-2-yl]thiophen-2-yl]but-3-yne-1,2-diol.
What is the SMILES notation for 4-[5-[5-(hydroxymethyl)thiophen-2-yl]thiophen-2-yl]but-3-yne-1,2-diol?
The canonical SMILES for 4-[5-[5-(hydroxymethyl)thiophen-2-yl]thiophen-2-yl]but-3-yne-1,2-diol is OCc1ccc(-c2ccc(C#CC(O)CO)s2)s1.
What is the InChIKey of 4-[5-[5-(hydroxymethyl)thiophen-2-yl]thiophen-2-yl]but-3-yne-1,2-diol?
The InChIKey is WNRIEIDIQRVQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O3S2/c14-7-9(16)1-2-10-3-5-12(17-10)13-6-4-11(8-15)18-13/h3-6,9,14-16H,7-8H2.
What are the key properties of 4-[5-[5-(hydroxymethyl)thiophen-2-yl]thiophen-2-yl]but-3-yne-1,2-diol?
4-[5-[5-(hydroxymethyl)thiophen-2-yl]thiophen-2-yl]but-3-yne-1,2-diol has a molecular weight of 280.37 g/mol, XLogP of 1.67, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[5-(hydroxymethyl)thiophen-2-yl]thiophen-2-yl]but-3-yne-1,2-diol is sourced from PubChem (CID 46842529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).