3-thiophen-2-ylprop-2-ynoic acid

C7H4O2S — CID 11804955

IUPAC3-thiophen-2-ylprop-2-ynoic acid
SMILESO=C(O)C#Cc1cccs1
InChIInChI=1S/C7H4O2S/c8-7(9)4-3-6-2-1-5-10-6/h1-2,5H,(H,8,9)
InChIKeyXOLCGOHVBZMILJ-UHFFFAOYSA-N
MW152.17 g/mol
LogP1.18
Rot. Bonds

About 3-thiophen-2-ylprop-2-ynoic acid

3-thiophen-2-ylprop-2-ynoic acid (PubChem CID 11804955) has the molecular formula C7H4O2S and a molecular weight of 152.17 g/mol. Its IUPAC name is 3-thiophen-2-ylprop-2-ynoic acid.

Molecular Properties

Compound Name3-thiophen-2-ylprop-2-ynoic acid
PubChem CID11804955
Molecular FormulaC7H4O2S
Molecular Weight152.17 g/mol
Exact Mass151.99
IUPAC Name3-thiophen-2-ylprop-2-ynoic acid
SMILESO=C(O)C#Cc1cccs1
InChIInChI=1S/C7H4O2S/c8-7(9)4-3-6-2-1-5-10-6/h1-2,5H,(H,8,9)
InChIKeyXOLCGOHVBZMILJ-UHFFFAOYSA-N
XLogP1.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.17
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-Thienyl)acrylic acid
CID 735981
3-Thiophen-2-ylprop-2-enoic acid
CID 92868
2-(((Thiophen-2-yl)methyl)sulfanyl)acetic acid
CID 2579954
2-Mercapto-3-thien-2-ylpropenoic acid
CID 71375342
3-(Thiophen-2-yl)prop-2-yn-1-ol
CID 11040769
Methyl 3-(5-methylthiophen-2-yl)prop-2-ynoate
CID 54431105
Bbtoh
CID 134812251
2-[Carboxymethylsulfanyl(thiophen-2-yl)methyl]sulfanylacetic acid
CID 2796494
2-Propynoic acid, 3-(2-thienyl)-, ethyl ester
CID 10012518
2-Propynal, 3-(2-thienyl)-
CID 5321944
(E)-Methyl 4-(thiophen-2-yl)but-3-enoate
CID 56835726
(2E,4E)-5-thiophen-2-ylpenta-2,4-dienoic acid
CID 10921111

Frequently Asked Questions

What is the IUPAC name of 3-thiophen-2-ylprop-2-ynoic acid?
The IUPAC name of 3-thiophen-2-ylprop-2-ynoic acid (CID 11804955) is 3-thiophen-2-ylprop-2-ynoic acid.
What is the SMILES notation for 3-thiophen-2-ylprop-2-ynoic acid?
The canonical SMILES for 3-thiophen-2-ylprop-2-ynoic acid is O=C(O)C#Cc1cccs1.
What is the InChIKey of 3-thiophen-2-ylprop-2-ynoic acid?
The InChIKey is XOLCGOHVBZMILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4O2S/c8-7(9)4-3-6-2-1-5-10-6/h1-2,5H,(H,8,9).
What are the key properties of 3-thiophen-2-ylprop-2-ynoic acid?
3-thiophen-2-ylprop-2-ynoic acid has a molecular weight of 152.17 g/mol, XLogP of 1.18, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thiophen-2-ylprop-2-ynoic acid is sourced from PubChem (CID 11804955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).