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

C13H9ClOS — CID 5315834

IUPAC1-chloro-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yn-2-ol
SMILESCC#CC#Cc1ccc(C#CC(O)CCl)s1
InChIInChI=1S/C13H9ClOS/c1-2-3-4-5-12-8-9-13(16-12)7-6-11(15)10-14/h8-9,11,15H,10H2,1H3
InChIKeyYSYBCKHAFOAQDX-UHFFFAOYSA-N
MW248.73 g/mol
LogP2.07
Rot. Bonds1

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

1-chloro-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yn-2-ol (PubChem CID 5315834) has the molecular formula C13H9ClOS and a molecular weight of 248.73 g/mol. Its IUPAC name is 1-chloro-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yn-2-ol.

Molecular Properties

Compound Name1-chloro-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yn-2-ol
PubChem CID5315834
Molecular FormulaC13H9ClOS
Molecular Weight248.73 g/mol
Exact Mass248.01
IUPAC Name1-chloro-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yn-2-ol
SMILESCC#CC#Cc1ccc(C#CC(O)CCl)s1
InChIInChI=1S/C13H9ClOS/c1-2-3-4-5-12-8-9-13(16-12)7-6-11(15)10-14/h8-9,11,15H,10H2,1H3
InChIKeyYSYBCKHAFOAQDX-UHFFFAOYSA-N
XLogP2.07
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.73
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-chloro-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yn-2-ol?
The IUPAC name of 1-chloro-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yn-2-ol (CID 5315834) is 1-chloro-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yn-2-ol.
What is the SMILES notation for 1-chloro-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yn-2-ol?
The canonical SMILES for 1-chloro-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yn-2-ol is CC#CC#Cc1ccc(C#CC(O)CCl)s1.
What is the InChIKey of 1-chloro-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yn-2-ol?
The InChIKey is YSYBCKHAFOAQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClOS/c1-2-3-4-5-12-8-9-13(16-12)7-6-11(15)10-14/h8-9,11,15H,10H2,1H3.
What are the key properties of 1-chloro-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yn-2-ol?
1-chloro-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yn-2-ol has a molecular weight of 248.73 g/mol, XLogP of 2.07, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yn-2-ol is sourced from PubChem (CID 5315834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).