[(2S)-2-hydroxy-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-ynyl] acetate

C15H12O3S — CID 26193522

IUPAC[(2S)-2-hydroxy-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-ynyl] acetate
SMILESCC#CC#Cc1ccc(C#C[C@H](O)COC(C)=O)s1
InChIInChI=1S/C15H12O3S/c1-3-4-5-6-14-9-10-15(19-14)8-7-13(17)11-18-12(2)16/h9-10,13,17H,11H2,1-2H3/t13-/m0/s1
InChIKeyGDUMYEJFTMGMBO-ZDUSSCGKSA-N
MW272.32 g/mol
LogP1.40
Rot. Bonds2

About [(2S)-2-hydroxy-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-ynyl] acetate

[(2S)-2-hydroxy-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-ynyl] acetate (PubChem CID 26193522) has the molecular formula C15H12O3S and a molecular weight of 272.32 g/mol. Its IUPAC name is [(2S)-2-hydroxy-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-ynyl] acetate.

Molecular Properties

Compound Name[(2S)-2-hydroxy-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-ynyl] acetate
PubChem CID26193522
Molecular FormulaC15H12O3S
Molecular Weight272.32 g/mol
Exact Mass272.05
IUPAC Name[(2S)-2-hydroxy-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-ynyl] acetate
SMILESCC#CC#Cc1ccc(C#C[C@H](O)COC(C)=O)s1
InChIInChI=1S/C15H12O3S/c1-3-4-5-6-14-9-10-15(19-14)8-7-13(17)11-18-12(2)16/h9-10,13,17H,11H2,1-2H3/t13-/m0/s1
InChIKeyGDUMYEJFTMGMBO-ZDUSSCGKSA-N
XLogP1.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [(2S)-2-hydroxy-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-ynyl] acetate?
The IUPAC name of [(2S)-2-hydroxy-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-ynyl] acetate (CID 26193522) is [(2S)-2-hydroxy-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-ynyl] acetate.
What is the SMILES notation for [(2S)-2-hydroxy-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-ynyl] acetate?
The canonical SMILES for [(2S)-2-hydroxy-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-ynyl] acetate is CC#CC#Cc1ccc(C#C[C@H](O)COC(C)=O)s1.
What is the InChIKey of [(2S)-2-hydroxy-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-ynyl] acetate?
The InChIKey is GDUMYEJFTMGMBO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H12O3S/c1-3-4-5-6-14-9-10-15(19-14)8-7-13(17)11-18-12(2)16/h9-10,13,17H,11H2,1-2H3/t13-/m0/s1.
What are the key properties of [(2S)-2-hydroxy-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-ynyl] acetate?
[(2S)-2-hydroxy-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-ynyl] acetate has a molecular weight of 272.32 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxy-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-ynyl] acetate is sourced from PubChem (CID 26193522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).