(2-butan-2-ylphenyl) (E)-3-thiophen-2-ylprop-2-enoate

C17H18O2S — CID 6276153

IUPAC(2-butan-2-ylphenyl) (E)-3-thiophen-2-ylprop-2-enoate
SMILESCCC(C)c1ccccc1OC(=O)/C=C/c1cccs1
InChIInChI=1S/C17H18O2S/c1-3-13(2)15-8-4-5-9-16(15)19-17(18)11-10-14-7-6-12-20-14/h4-13H,3H2,1-2H3/b11-10+
InChIKeyAYTSZGNOPBHEGV-ZHACJKMWSA-N
MW286.40 g/mol
LogP4.88
Rot. Bonds5

About (2-butan-2-ylphenyl) (E)-3-thiophen-2-ylprop-2-enoate

(2-butan-2-ylphenyl) (E)-3-thiophen-2-ylprop-2-enoate (PubChem CID 6276153) has the molecular formula C17H18O2S and a molecular weight of 286.40 g/mol. Its IUPAC name is (2-butan-2-ylphenyl) (E)-3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name(2-butan-2-ylphenyl) (E)-3-thiophen-2-ylprop-2-enoate
PubChem CID6276153
Molecular FormulaC17H18O2S
Molecular Weight286.40 g/mol
Exact Mass286.10
IUPAC Name(2-butan-2-ylphenyl) (E)-3-thiophen-2-ylprop-2-enoate
SMILESCCC(C)c1ccccc1OC(=O)/C=C/c1cccs1
InChIInChI=1S/C17H18O2S/c1-3-13(2)15-8-4-5-9-16(15)19-17(18)11-10-14-7-6-12-20-14/h4-13H,3H2,1-2H3/b11-10+
InChIKeyAYTSZGNOPBHEGV-ZHACJKMWSA-N
XLogP4.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-methylphenyl) 3-thiophen-2-ylprop-2-enoate
CID 3428399
(E)-N-[(1S)-1-(2-methoxyphenyl)ethyl]-N-methyl-3-thiophen-2-ylprop-2-enamide
CID 32629215
(4-methylphenyl) 3-thiophen-2-ylprop-2-enoate
CID 4202391
(4-methoxyphenyl) (E)-3-thiophen-2-ylprop-2-enoate
CID 137442894
[(E)-3-thiophen-2-ylprop-2-enoyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 100994517
naphthalen-2-yl (E)-3-thiophen-2-ylprop-2-enoate
CID 8886119
(2-butan-2-ylphenyl) N-methylcarbamate
CID 19588
2-ethoxyethyl (E)-3-thiophen-2-ylprop-2-enoate
CID 78788566
[(2R)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8506572
[(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8506578
(dimethylamino)methyl (Z)-3-thiophen-2-ylprop-2-enoate
CID 122223996
(2-butan-2-ylphenyl) 2,3-dihydroxypropanoate
CID 129186368

Frequently Asked Questions

What is the IUPAC name of (2-butan-2-ylphenyl) (E)-3-thiophen-2-ylprop-2-enoate?
The IUPAC name of (2-butan-2-ylphenyl) (E)-3-thiophen-2-ylprop-2-enoate (CID 6276153) is (2-butan-2-ylphenyl) (E)-3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for (2-butan-2-ylphenyl) (E)-3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for (2-butan-2-ylphenyl) (E)-3-thiophen-2-ylprop-2-enoate is CCC(C)c1ccccc1OC(=O)/C=C/c1cccs1.
What is the InChIKey of (2-butan-2-ylphenyl) (E)-3-thiophen-2-ylprop-2-enoate?
The InChIKey is AYTSZGNOPBHEGV-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H18O2S/c1-3-13(2)15-8-4-5-9-16(15)19-17(18)11-10-14-7-6-12-20-14/h4-13H,3H2,1-2H3/b11-10+.
What are the key properties of (2-butan-2-ylphenyl) (E)-3-thiophen-2-ylprop-2-enoate?
(2-butan-2-ylphenyl) (E)-3-thiophen-2-ylprop-2-enoate has a molecular weight of 286.40 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butan-2-ylphenyl) (E)-3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 6276153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).