4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yn-1-ol

C13H10OS — CID 14890287

IUPAC4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yn-1-ol
SMILESCC#CC#Cc1ccc(C#CCCO)s1
InChIInChI=1S/C13H10OS/c1-2-3-4-7-12-9-10-13(15-12)8-5-6-11-14/h9-10,14H,6,11H2,1H3
InChIKeyDGRYPUZVMYTRRW-UHFFFAOYSA-N
MW214.29 g/mol
LogP1.86
Rot. Bonds1

About 4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yn-1-ol

4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yn-1-ol (PubChem CID 14890287) has the molecular formula C13H10OS and a molecular weight of 214.29 g/mol. Its IUPAC name is 4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yn-1-ol.

Molecular Properties

Compound Name4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yn-1-ol
PubChem CID14890287
Molecular FormulaC13H10OS
Molecular Weight214.29 g/mol
Exact Mass214.05
IUPAC Name4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yn-1-ol
SMILESCC#CC#Cc1ccc(C#CCCO)s1
InChIInChI=1S/C13H10OS/c1-2-3-4-7-12-9-10-13(15-12)8-5-6-11-14/h9-10,14H,6,11H2,1H3
InChIKeyDGRYPUZVMYTRRW-UHFFFAOYSA-N
XLogP1.86
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-penta-1,3-diynylthiophen-2-yl)but-3-yn-1-ol?
The IUPAC name of 4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yn-1-ol (CID 14890287) is 4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yn-1-ol.
What is the SMILES notation for 4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yn-1-ol?
The canonical SMILES for 4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yn-1-ol is CC#CC#Cc1ccc(C#CCCO)s1.
What is the InChIKey of 4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yn-1-ol?
The InChIKey is DGRYPUZVMYTRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10OS/c1-2-3-4-7-12-9-10-13(15-12)8-5-6-11-14/h9-10,14H,6,11H2,1H3.
What are the key properties of 4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yn-1-ol?
4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yn-1-ol has a molecular weight of 214.29 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yn-1-ol is sourced from PubChem (CID 14890287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).