[(2R)-1-chloro-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yn-2-yl] acetate

C15H11ClO2S — CID 162902471

IUPAC[(2R)-1-chloro-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yn-2-yl] acetate
SMILESCC#CC#Cc1ccc(C#C[C@H](CCl)OC(C)=O)s1
InChIInChI=1S/C15H11ClO2S/c1-3-4-5-6-14-9-10-15(19-14)8-7-13(11-16)18-12(2)17/h9-10,13H,11H2,1-2H3/t13-/m1/s1
InChIKeyOZKKMOZMJCLWDB-CYBMUJFWSA-N
MW290.77 g/mol
LogP2.64
Rot. Bonds2

About [(2R)-1-chloro-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yn-2-yl] acetate

[(2R)-1-chloro-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yn-2-yl] acetate (PubChem CID 162902471) has the molecular formula C15H11ClO2S and a molecular weight of 290.77 g/mol. Its IUPAC name is [(2R)-1-chloro-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yn-2-yl] acetate.

Molecular Properties

Compound Name[(2R)-1-chloro-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yn-2-yl] acetate
PubChem CID162902471
Molecular FormulaC15H11ClO2S
Molecular Weight290.77 g/mol
Exact Mass290.02
IUPAC Name[(2R)-1-chloro-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yn-2-yl] acetate
SMILESCC#CC#Cc1ccc(C#C[C@H](CCl)OC(C)=O)s1
InChIInChI=1S/C15H11ClO2S/c1-3-4-5-6-14-9-10-15(19-14)8-7-13(11-16)18-12(2)17/h9-10,13H,11H2,1-2H3/t13-/m1/s1
InChIKeyOZKKMOZMJCLWDB-CYBMUJFWSA-N
XLogP2.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.77
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-chloro-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yn-2-yl] acetate?
The IUPAC name of [(2R)-1-chloro-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yn-2-yl] acetate (CID 162902471) is [(2R)-1-chloro-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yn-2-yl] acetate.
What is the SMILES notation for [(2R)-1-chloro-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yn-2-yl] acetate?
The canonical SMILES for [(2R)-1-chloro-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yn-2-yl] acetate is CC#CC#Cc1ccc(C#C[C@H](CCl)OC(C)=O)s1.
What is the InChIKey of [(2R)-1-chloro-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yn-2-yl] acetate?
The InChIKey is OZKKMOZMJCLWDB-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H11ClO2S/c1-3-4-5-6-14-9-10-15(19-14)8-7-13(11-16)18-12(2)17/h9-10,13H,11H2,1-2H3/t13-/m1/s1.
What are the key properties of [(2R)-1-chloro-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yn-2-yl] acetate?
[(2R)-1-chloro-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yn-2-yl] acetate has a molecular weight of 290.77 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-chloro-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yn-2-yl] acetate is sourced from PubChem (CID 162902471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).