2-phenylethyl 4-thiophen-2-ylbutanoate

C16H18O2S — CID 78830677

IUPAC2-phenylethyl 4-thiophen-2-ylbutanoate
SMILESO=C(CCCc1cccs1)OCCc1ccccc1
InChIInChI=1S/C16H18O2S/c17-16(10-4-8-15-9-5-13-19-15)18-12-11-14-6-2-1-3-7-14/h1-3,5-7,9,13H,4,8,10-12H2
InChIKeyKYACMKLDJYWBKL-UHFFFAOYSA-N
MW274.38 g/mol
LogP3.86
Rot. Bonds7

About 2-phenylethyl 4-thiophen-2-ylbutanoate

2-phenylethyl 4-thiophen-2-ylbutanoate (PubChem CID 78830677) has the molecular formula C16H18O2S and a molecular weight of 274.38 g/mol. Its IUPAC name is 2-phenylethyl 4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Name2-phenylethyl 4-thiophen-2-ylbutanoate
PubChem CID78830677
Molecular FormulaC16H18O2S
Molecular Weight274.38 g/mol
Exact Mass274.10
IUPAC Name2-phenylethyl 4-thiophen-2-ylbutanoate
SMILESO=C(CCCc1cccs1)OCCc1ccccc1
InChIInChI=1S/C16H18O2S/c17-16(10-4-8-15-9-5-13-19-15)18-12-11-14-6-2-1-3-7-14/h1-3,5-7,9,13H,4,8,10-12H2
InChIKeyKYACMKLDJYWBKL-UHFFFAOYSA-N
XLogP3.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 4-thiophen-2-ylbutanoate
CID 78759392
benzyl 2-(4-thiophen-2-ylbutanoylamino)acetate
CID 7980390
2-phenylethyl 4-methoxybutanoate
CID 78885647
bis[2-[2-(2-phenylethoxy)ethoxy]ethyl] hexanedioate
CID 69172633
bis(3-phenylpropyl) hexanedioate
CID 59854363
bis(3-phenylpropyl) decanedioate
CID 91710064
(2-fluorophenyl) 4-thiophen-2-ylbutanoate
CID 78777100
N-benzyl-N-(2-methoxyethyl)-4-thiophen-2-ylbutanamide
CID 78781430
1-O-decyl 5-O-(2-phenylethyl) pentanedioate
CID 91703319
1-O-nonyl 5-O-(2-phenylethyl) pentanedioate
CID 91703318
2-phenylethyl 3-[3-[3-oxo-3-(2-phenylethoxy)propyl]phenyl]propanoate
CID 162059275
4-O-(2-chloroethyl) 1-O-(2-phenylethyl) butanedioate
CID 91703286

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 4-thiophen-2-ylbutanoate?
The IUPAC name of 2-phenylethyl 4-thiophen-2-ylbutanoate (CID 78830677) is 2-phenylethyl 4-thiophen-2-ylbutanoate.
What is the SMILES notation for 2-phenylethyl 4-thiophen-2-ylbutanoate?
The canonical SMILES for 2-phenylethyl 4-thiophen-2-ylbutanoate is O=C(CCCc1cccs1)OCCc1ccccc1.
What is the InChIKey of 2-phenylethyl 4-thiophen-2-ylbutanoate?
The InChIKey is KYACMKLDJYWBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O2S/c17-16(10-4-8-15-9-5-13-19-15)18-12-11-14-6-2-1-3-7-14/h1-3,5-7,9,13H,4,8,10-12H2.
What are the key properties of 2-phenylethyl 4-thiophen-2-ylbutanoate?
2-phenylethyl 4-thiophen-2-ylbutanoate has a molecular weight of 274.38 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 4-thiophen-2-ylbutanoate is sourced from PubChem (CID 78830677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).