butyl 2-thiophen-3-ylacetate

C10H14O2S — CID 3023340

IUPACbutyl 2-thiophen-3-ylacetate
SMILESCCCCOC(=O)Cc1ccsc1
InChIInChI=1S/C10H14O2S/c1-2-3-5-12-10(11)7-9-4-6-13-8-9/h4,6,8H,2-3,5,7H2,1H3
InChIKeyNMZFYSUKQWEIBV-UHFFFAOYSA-N
MW198.29 g/mol
LogP2.63
Rot. Bonds5

About butyl 2-thiophen-3-ylacetate

butyl 2-thiophen-3-ylacetate (PubChem CID 3023340) has the molecular formula C10H14O2S and a molecular weight of 198.29 g/mol. Its IUPAC name is butyl 2-thiophen-3-ylacetate.

Molecular Properties

Compound Namebutyl 2-thiophen-3-ylacetate
PubChem CID3023340
Molecular FormulaC10H14O2S
Molecular Weight198.29 g/mol
Exact Mass198.07
IUPAC Namebutyl 2-thiophen-3-ylacetate
SMILESCCCCOC(=O)Cc1ccsc1
InChIInChI=1S/C10H14O2S/c1-2-3-5-12-10(11)7-9-4-6-13-8-9/h4,6,8H,2-3,5,7H2,1H3
InChIKeyNMZFYSUKQWEIBV-UHFFFAOYSA-N
XLogP2.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-thiophen-3-ylacetate?
The IUPAC name of butyl 2-thiophen-3-ylacetate (CID 3023340) is butyl 2-thiophen-3-ylacetate.
What is the SMILES notation for butyl 2-thiophen-3-ylacetate?
The canonical SMILES for butyl 2-thiophen-3-ylacetate is CCCCOC(=O)Cc1ccsc1.
What is the InChIKey of butyl 2-thiophen-3-ylacetate?
The InChIKey is NMZFYSUKQWEIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2S/c1-2-3-5-12-10(11)7-9-4-6-13-8-9/h4,6,8H,2-3,5,7H2,1H3.
What are the key properties of butyl 2-thiophen-3-ylacetate?
butyl 2-thiophen-3-ylacetate has a molecular weight of 198.29 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-thiophen-3-ylacetate is sourced from PubChem (CID 3023340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).