hex-4-yn-3-yl 2-thiophen-2-ylacetate

C12H14O2S — CID 531188

IUPAChex-4-yn-3-yl 2-thiophen-2-ylacetate
SMILESCC#CC(CC)OC(=O)Cc1cccs1
InChIInChI=1S/C12H14O2S/c1-3-6-10(4-2)14-12(13)9-11-7-5-8-15-11/h5,7-8,10H,4,9H2,1-2H3
InChIKeyIWVMKDNATWNIRU-UHFFFAOYSA-N
MW222.31 g/mol
LogP2.64
Rot. Bonds4

About hex-4-yn-3-yl 2-thiophen-2-ylacetate

hex-4-yn-3-yl 2-thiophen-2-ylacetate (PubChem CID 531188) has the molecular formula C12H14O2S and a molecular weight of 222.31 g/mol. Its IUPAC name is hex-4-yn-3-yl 2-thiophen-2-ylacetate.

Molecular Properties

Compound Namehex-4-yn-3-yl 2-thiophen-2-ylacetate
PubChem CID531188
Molecular FormulaC12H14O2S
Molecular Weight222.31 g/mol
Exact Mass222.07
IUPAC Namehex-4-yn-3-yl 2-thiophen-2-ylacetate
SMILESCC#CC(CC)OC(=O)Cc1cccs1
InChIInChI=1S/C12H14O2S/c1-3-6-10(4-2)14-12(13)9-11-7-5-8-15-11/h5,7-8,10H,4,9H2,1-2H3
InChIKeyIWVMKDNATWNIRU-UHFFFAOYSA-N
XLogP2.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-Thienyl)butanoic acid methyl ester
CID 140766
Ethyl 2-thiopheneglyoxylate
CID 77693
Methyl thiophen-2-acetate
CID 88055
Ethyl 2-thienylacetate
CID 93657
Methyl 3-(thiophen-2-yl)propanoate
CID 566367
Ethyl 4-(2-thienyl)butanoate
CID 10330368
Methyl 5-(1-propyn-1-yl)-2-thiophenepropanoate
CID 101415390
Icosa-5,8,11,14-tetraenoic acid 2-thiophen-2-yl-ethyl ester
CID 11825838
Ethyl 2,2-difluoro-2-(thiophen-2-yl)acetate
CID 10512456
Ethyl 2-(5-methylthiophen-3-yl)acetate
CID 64985223
Ethyl 2-methyl-2-(thiophen-2-yl)propanoate
CID 21099804
Ethyl 3-oxo-4-(thiophen-2-yl)butanoate
CID 23033667

Frequently Asked Questions

What is the IUPAC name of hex-4-yn-3-yl 2-thiophen-2-ylacetate?
The IUPAC name of hex-4-yn-3-yl 2-thiophen-2-ylacetate (CID 531188) is hex-4-yn-3-yl 2-thiophen-2-ylacetate.
What is the SMILES notation for hex-4-yn-3-yl 2-thiophen-2-ylacetate?
The canonical SMILES for hex-4-yn-3-yl 2-thiophen-2-ylacetate is CC#CC(CC)OC(=O)Cc1cccs1.
What is the InChIKey of hex-4-yn-3-yl 2-thiophen-2-ylacetate?
The InChIKey is IWVMKDNATWNIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2S/c1-3-6-10(4-2)14-12(13)9-11-7-5-8-15-11/h5,7-8,10H,4,9H2,1-2H3.
What are the key properties of hex-4-yn-3-yl 2-thiophen-2-ylacetate?
hex-4-yn-3-yl 2-thiophen-2-ylacetate has a molecular weight of 222.31 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hex-4-yn-3-yl 2-thiophen-2-ylacetate is sourced from PubChem (CID 531188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).