(3-acetylphenyl) 4-thiophen-2-ylbutanoate

C16H16O3S — CID 86975484

IUPAC(3-acetylphenyl) 4-thiophen-2-ylbutanoate
SMILESCC(=O)c1cccc(OC(=O)CCCc2cccs2)c1
InChIInChI=1S/C16H16O3S/c1-12(17)13-5-2-6-14(11-13)19-16(18)9-3-7-15-8-4-10-20-15/h2,4-6,8,10-11H,3,7,9H2,1H3
InChIKeyHRGUWKQGTZOIHH-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.88
Rot. Bonds6

About (3-acetylphenyl) 4-thiophen-2-ylbutanoate

(3-acetylphenyl) 4-thiophen-2-ylbutanoate (PubChem CID 86975484) has the molecular formula C16H16O3S and a molecular weight of 288.37 g/mol. Its IUPAC name is (3-acetylphenyl) 4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Name(3-acetylphenyl) 4-thiophen-2-ylbutanoate
PubChem CID86975484
Molecular FormulaC16H16O3S
Molecular Weight288.37 g/mol
Exact Mass288.08
IUPAC Name(3-acetylphenyl) 4-thiophen-2-ylbutanoate
SMILESCC(=O)c1cccc(OC(=O)CCCc2cccs2)c1
InChIInChI=1S/C16H16O3S/c1-12(17)13-5-2-6-14(11-13)19-16(18)9-3-7-15-8-4-10-20-15/h2,4-6,8,10-11H,3,7,9H2,1H3
InChIKeyHRGUWKQGTZOIHH-UHFFFAOYSA-N
XLogP3.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-acetylphenyl) 4-methoxybutanoate
CID 86997678
[3-(2-thiophen-2-ylacetyl)oxyphenyl] octanoate
CID 91712233
(3-acetylphenyl) 3-(3-bromophenyl)propanoate
CID 78779771
(3-methylphenyl) 2-thiophen-2-ylacetate
CID 532771
(3-acetylphenyl) (E)-3-thiophen-2-ylprop-2-enoate
CID 8840192
1-(5-methoxy-3-pyridinyl)-4-thiophen-2-ylbutan-1-one
CID 105123969
1-(5-propan-2-yloxy-3-pyridinyl)-4-thiophen-2-ylbutan-1-one
CID 105124806
3-pentanoyloxybenzoic acid
CID 54854776
(3-carbonochloridoylphenyl) undecanoate
CID 141114189
(2-fluorophenyl) 4-thiophen-2-ylbutanoate
CID 78777100
1-(4-propan-2-yloxyphenyl)-4-thiophen-2-ylbutan-1-one
CID 105097435
1-[3-(difluoromethoxy)phenyl]-3-thiophen-2-ylpropan-1-one
CID 114973227

Frequently Asked Questions

What is the IUPAC name of (3-acetylphenyl) 4-thiophen-2-ylbutanoate?
The IUPAC name of (3-acetylphenyl) 4-thiophen-2-ylbutanoate (CID 86975484) is (3-acetylphenyl) 4-thiophen-2-ylbutanoate.
What is the SMILES notation for (3-acetylphenyl) 4-thiophen-2-ylbutanoate?
The canonical SMILES for (3-acetylphenyl) 4-thiophen-2-ylbutanoate is CC(=O)c1cccc(OC(=O)CCCc2cccs2)c1.
What is the InChIKey of (3-acetylphenyl) 4-thiophen-2-ylbutanoate?
The InChIKey is HRGUWKQGTZOIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3S/c1-12(17)13-5-2-6-14(11-13)19-16(18)9-3-7-15-8-4-10-20-15/h2,4-6,8,10-11H,3,7,9H2,1H3.
What are the key properties of (3-acetylphenyl) 4-thiophen-2-ylbutanoate?
(3-acetylphenyl) 4-thiophen-2-ylbutanoate has a molecular weight of 288.37 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetylphenyl) 4-thiophen-2-ylbutanoate is sourced from PubChem (CID 86975484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).