[(2S)-2-[5-[(E)-hept-5-en-1,3-diynyl]thiophen-2-yl]-2-hydroxyethyl] acetate

C15H14O3S — CID 163185477

IUPAC[(2S)-2-[5-[(E)-hept-5-en-1,3-diynyl]thiophen-2-yl]-2-hydroxyethyl] acetate
SMILESC/C=C/C#CC#Cc1ccc([C@@H](O)COC(C)=O)s1
InChIInChI=1S/C15H14O3S/c1-3-4-5-6-7-8-13-9-10-15(19-13)14(17)11-18-12(2)16/h3-4,9-10,14,17H,11H2,1-2H3/b4-3+/t14-/m0/s1
InChIKeyOJJHIMBWBWILCK-XGACYXMMSA-N
MW274.34 g/mol
LogP2.28
Rot. Bonds3

About [(2S)-2-[5-[(E)-hept-5-en-1,3-diynyl]thiophen-2-yl]-2-hydroxyethyl] acetate

[(2S)-2-[5-[(E)-hept-5-en-1,3-diynyl]thiophen-2-yl]-2-hydroxyethyl] acetate (PubChem CID 163185477) has the molecular formula C15H14O3S and a molecular weight of 274.34 g/mol. Its IUPAC name is [(2S)-2-[5-[(E)-hept-5-en-1,3-diynyl]thiophen-2-yl]-2-hydroxyethyl] acetate.

Molecular Properties

Compound Name[(2S)-2-[5-[(E)-hept-5-en-1,3-diynyl]thiophen-2-yl]-2-hydroxyethyl] acetate
PubChem CID163185477
Molecular FormulaC15H14O3S
Molecular Weight274.34 g/mol
Exact Mass274.07
IUPAC Name[(2S)-2-[5-[(E)-hept-5-en-1,3-diynyl]thiophen-2-yl]-2-hydroxyethyl] acetate
SMILESC/C=C/C#CC#Cc1ccc([C@@H](O)COC(C)=O)s1
InChIInChI=1S/C15H14O3S/c1-3-4-5-6-7-8-13-9-10-15(19-13)14(17)11-18-12(2)16/h3-4,9-10,14,17H,11H2,1-2H3/b4-3+/t14-/m0/s1
InChIKeyOJJHIMBWBWILCK-XGACYXMMSA-N
XLogP2.28
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 52.28
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-[5-[(E)-hept-5-en-1,3-diynyl]thiophen-2-yl]-2-hydroxyethyl] acetate?
The IUPAC name of [(2S)-2-[5-[(E)-hept-5-en-1,3-diynyl]thiophen-2-yl]-2-hydroxyethyl] acetate (CID 163185477) is [(2S)-2-[5-[(E)-hept-5-en-1,3-diynyl]thiophen-2-yl]-2-hydroxyethyl] acetate.
What is the SMILES notation for [(2S)-2-[5-[(E)-hept-5-en-1,3-diynyl]thiophen-2-yl]-2-hydroxyethyl] acetate?
The canonical SMILES for [(2S)-2-[5-[(E)-hept-5-en-1,3-diynyl]thiophen-2-yl]-2-hydroxyethyl] acetate is C/C=C/C#CC#Cc1ccc([C@@H](O)COC(C)=O)s1.
What is the InChIKey of [(2S)-2-[5-[(E)-hept-5-en-1,3-diynyl]thiophen-2-yl]-2-hydroxyethyl] acetate?
The InChIKey is OJJHIMBWBWILCK-XGACYXMMSA-N. The full InChI is InChI=1S/C15H14O3S/c1-3-4-5-6-7-8-13-9-10-15(19-13)14(17)11-18-12(2)16/h3-4,9-10,14,17H,11H2,1-2H3/b4-3+/t14-/m0/s1.
What are the key properties of [(2S)-2-[5-[(E)-hept-5-en-1,3-diynyl]thiophen-2-yl]-2-hydroxyethyl] acetate?
[(2S)-2-[5-[(E)-hept-5-en-1,3-diynyl]thiophen-2-yl]-2-hydroxyethyl] acetate has a molecular weight of 274.34 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[5-[(E)-hept-5-en-1,3-diynyl]thiophen-2-yl]-2-hydroxyethyl] acetate is sourced from PubChem (CID 163185477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).