4-thiophen-3-ylbutanoate

C8H9O2S- — CID 86324435

IUPAC4-thiophen-3-ylbutanoate
SMILESO=C([O-])CCCc1ccsc1
InChIInChI=1S/C8H10O2S/c9-8(10)3-1-2-7-4-5-11-6-7/h4-6H,1-3H2,(H,9,10)/p-1
InChIKeyQICKSFILIHOSPO-UHFFFAOYSA-M
MW169.23 g/mol
LogP0.82
Rot. Bonds4

About 4-thiophen-3-ylbutanoate

4-thiophen-3-ylbutanoate (PubChem CID 86324435) has the molecular formula C8H9O2S- and a molecular weight of 169.23 g/mol. Its IUPAC name is 4-thiophen-3-ylbutanoate.

Molecular Properties

Compound Name4-thiophen-3-ylbutanoate
PubChem CID86324435
Molecular FormulaC8H9O2S-
Molecular Weight169.23 g/mol
Exact Mass169.03
IUPAC Name4-thiophen-3-ylbutanoate
SMILESO=C([O-])CCCc1ccsc1
InChIInChI=1S/C8H10O2S/c9-8(10)3-1-2-7-4-5-11-6-7/h4-6H,1-3H2,(H,9,10)/p-1
InChIKeyQICKSFILIHOSPO-UHFFFAOYSA-M
XLogP0.82
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.23
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-thiophen-3-ylpentanamide
CID 11171370
6-thiophen-3-ylhexanoic acid
CID 24722734
ethane;3-(4-methylpent-4-enyl)thiophene
CID 145466682
4-thiophen-3-ylbutan-1-ol
CID 54222621
lithium 4-phenylbutanoate
CID 50923149
calcium bis(4-phenylbutanoate)
CID 11187721
12-thiophen-3-yldodecan-1-ol
CID 67533520
sodium 2-oxo-3-thiophen-3-ylpropanoate
CID 59933677
1-pyrrolidin-1-yl-7-thiophen-3-ylheptan-1-one
CID 155562244
5-thiophen-3-ylpentanal
CID 15807672
4-thiophen-3-ylbutoxysulfonylmethyl 4-thiophen-3-ylbutanoate
CID 88649309
N-butyl-N-ethyl-3-thiophen-3-ylpropanamide
CID 86978752

Frequently Asked Questions

What is the IUPAC name of 4-thiophen-3-ylbutanoate?
The IUPAC name of 4-thiophen-3-ylbutanoate (CID 86324435) is 4-thiophen-3-ylbutanoate.
What is the SMILES notation for 4-thiophen-3-ylbutanoate?
The canonical SMILES for 4-thiophen-3-ylbutanoate is O=C([O-])CCCc1ccsc1.
What is the InChIKey of 4-thiophen-3-ylbutanoate?
The InChIKey is QICKSFILIHOSPO-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H10O2S/c9-8(10)3-1-2-7-4-5-11-6-7/h4-6H,1-3H2,(H,9,10)/p-1.
What are the key properties of 4-thiophen-3-ylbutanoate?
4-thiophen-3-ylbutanoate has a molecular weight of 169.23 g/mol, XLogP of 0.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-thiophen-3-ylbutanoate is sourced from PubChem (CID 86324435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).