ethyl 4-[5-(hydroxymethyl)thiophen-3-yl]but-3-ynoate

C11H12O3S — CID 170470664

IUPACethyl 4-[5-(hydroxymethyl)thiophen-3-yl]but-3-ynoate
SMILESCCOC(=O)CC#Cc1csc(CO)c1
InChIInChI=1S/C11H12O3S/c1-2-14-11(13)5-3-4-9-6-10(7-12)15-8-9/h6,8,12H,2,5,7H2,1H3
InChIKeyPFRBBXGDNYMTNF-UHFFFAOYSA-N
MW224.28 g/mol
LogP1.55
Rot. Bonds3

About ethyl 4-[5-(hydroxymethyl)thiophen-3-yl]but-3-ynoate

ethyl 4-[5-(hydroxymethyl)thiophen-3-yl]but-3-ynoate (PubChem CID 170470664) has the molecular formula C11H12O3S and a molecular weight of 224.28 g/mol. Its IUPAC name is ethyl 4-[5-(hydroxymethyl)thiophen-3-yl]but-3-ynoate.

Molecular Properties

Compound Nameethyl 4-[5-(hydroxymethyl)thiophen-3-yl]but-3-ynoate
PubChem CID170470664
Molecular FormulaC11H12O3S
Molecular Weight224.28 g/mol
Exact Mass224.05
IUPAC Nameethyl 4-[5-(hydroxymethyl)thiophen-3-yl]but-3-ynoate
SMILESCCOC(=O)CC#Cc1csc(CO)c1
InChIInChI=1S/C11H12O3S/c1-2-14-11(13)5-3-4-9-6-10(7-12)15-8-9/h6,8,12H,2,5,7H2,1H3
InChIKeyPFRBBXGDNYMTNF-UHFFFAOYSA-N
XLogP1.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[5-(methoxymethyl)thiophen-3-yl]but-3-ynoate
CID 170470842
ethyl 4-[5-(hydroxymethyl)-3-pyridinyl]but-3-ynoate
CID 170471004
ethyl 4-(3,5-diformylphenyl)but-3-ynoate
CID 170471533
ethyl 4-(3-chloro-5-methylphenyl)but-3-ynoate
CID 170470774
ethyl 4-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperazine-1-carboxylate
CID 107877674
ethyl 4-(3-sulfanylphenyl)but-3-ynoate
CID 170470653
ethyl 4-(3-ethynylphenyl)but-3-ynoate
CID 170470783
[4-(2-trimethylsilylethynyl)thiophen-2-yl]methanol
CID 177059961
ethyl 4-thiophen-2-ylbut-3-ynoate
CID 170470618
ethyl 4-[4-(difluoromethyl)-3-fluorophenyl]but-3-ynoate
CID 170471481
ethyl 4-(3-cyano-5-fluorophenyl)but-3-ynoate
CID 170471265
ethyl N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl-methylsulfamoyl]carbamate
CID 114465712

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(hydroxymethyl)thiophen-3-yl]but-3-ynoate?
The IUPAC name of ethyl 4-[5-(hydroxymethyl)thiophen-3-yl]but-3-ynoate (CID 170470664) is ethyl 4-[5-(hydroxymethyl)thiophen-3-yl]but-3-ynoate.
What is the SMILES notation for ethyl 4-[5-(hydroxymethyl)thiophen-3-yl]but-3-ynoate?
The canonical SMILES for ethyl 4-[5-(hydroxymethyl)thiophen-3-yl]but-3-ynoate is CCOC(=O)CC#Cc1csc(CO)c1.
What is the InChIKey of ethyl 4-[5-(hydroxymethyl)thiophen-3-yl]but-3-ynoate?
The InChIKey is PFRBBXGDNYMTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3S/c1-2-14-11(13)5-3-4-9-6-10(7-12)15-8-9/h6,8,12H,2,5,7H2,1H3.
What are the key properties of ethyl 4-[5-(hydroxymethyl)thiophen-3-yl]but-3-ynoate?
ethyl 4-[5-(hydroxymethyl)thiophen-3-yl]but-3-ynoate has a molecular weight of 224.28 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(hydroxymethyl)thiophen-3-yl]but-3-ynoate is sourced from PubChem (CID 170470664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).