(E)-1-[(2-methylpropan-2-yl)oxy]-4-(4-sulfanylphenyl)but-3-en-2-one

C14H18O2S — CID 143173283

IUPAC(E)-1-[(2-methylpropan-2-yl)oxy]-4-(4-sulfanylphenyl)but-3-en-2-one
SMILESCC(C)(C)OCC(=O)/C=C/c1ccc(S)cc1
InChIInChI=1S/C14H18O2S/c1-14(2,3)16-10-12(15)7-4-11-5-8-13(17)9-6-11/h4-9,17H,10H2,1-3H3/b7-4+
InChIKeyALDQICMPTAPLGM-QPJJXVBHSA-N
MW250.36 g/mol
LogP3.37
Rot. Bonds4

About (E)-1-[(2-methylpropan-2-yl)oxy]-4-(4-sulfanylphenyl)but-3-en-2-one

(E)-1-[(2-methylpropan-2-yl)oxy]-4-(4-sulfanylphenyl)but-3-en-2-one (PubChem CID 143173283) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is (E)-1-[(2-methylpropan-2-yl)oxy]-4-(4-sulfanylphenyl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-1-[(2-methylpropan-2-yl)oxy]-4-(4-sulfanylphenyl)but-3-en-2-one
PubChem CID143173283
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Name(E)-1-[(2-methylpropan-2-yl)oxy]-4-(4-sulfanylphenyl)but-3-en-2-one
SMILESCC(C)(C)OCC(=O)/C=C/c1ccc(S)cc1
InChIInChI=1S/C14H18O2S/c1-14(2,3)16-10-12(15)7-4-11-5-8-13(17)9-6-11/h4-9,17H,10H2,1-3H3/b7-4+
InChIKeyALDQICMPTAPLGM-QPJJXVBHSA-N
XLogP3.37
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (E)-1-[(2-methylpropan-2-yl)oxy]-4-(4-sulfanylphenyl)but-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-1-methoxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-one
CID 102459636
methyl 4-[(E)-4-methoxy-3-oxobut-1-enyl]benzoate
CID 134965384
4-(4-tert-butylphenyl)-1-chlorobut-3-en-2-one
CID 77040337
(E)-4,4-dimethyl-1-[4-[(E)-3-oxopent-1-enyl]phenyl]pent-1-en-3-one
CID 170603413
4-[(1E)-3-methylbuta-1,3-dienyl]benzenethiol
CID 142934935
tert-butyl 3-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 68895336
3-[4-(2-ethoxypropan-2-yl)phenyl]prop-2-enoic acid
CID 175600586
ethyl 4-(4-sulfanylphenyl)but-3-enoate
CID 170795544
6,6-dimethyl-1-phenylhept-1-ene-3,5-dione
CID 54280187
(1E,6E)-1,7-bis(4-ethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 11143033
4-[(E)-3-oxopent-1-enyl]benzaldehyde
CID 127259618
(E)-1-iodo-4-(4-methoxyphenyl)but-3-en-2-one
CID 102521319

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2-methylpropan-2-yl)oxy]-4-(4-sulfanylphenyl)but-3-en-2-one?
The IUPAC name of (E)-1-[(2-methylpropan-2-yl)oxy]-4-(4-sulfanylphenyl)but-3-en-2-one (CID 143173283) is (E)-1-[(2-methylpropan-2-yl)oxy]-4-(4-sulfanylphenyl)but-3-en-2-one.
What is the SMILES notation for (E)-1-[(2-methylpropan-2-yl)oxy]-4-(4-sulfanylphenyl)but-3-en-2-one?
The canonical SMILES for (E)-1-[(2-methylpropan-2-yl)oxy]-4-(4-sulfanylphenyl)but-3-en-2-one is CC(C)(C)OCC(=O)/C=C/c1ccc(S)cc1.
What is the InChIKey of (E)-1-[(2-methylpropan-2-yl)oxy]-4-(4-sulfanylphenyl)but-3-en-2-one?
The InChIKey is ALDQICMPTAPLGM-QPJJXVBHSA-N. The full InChI is InChI=1S/C14H18O2S/c1-14(2,3)16-10-12(15)7-4-11-5-8-13(17)9-6-11/h4-9,17H,10H2,1-3H3/b7-4+.
What are the key properties of (E)-1-[(2-methylpropan-2-yl)oxy]-4-(4-sulfanylphenyl)but-3-en-2-one?
(E)-1-[(2-methylpropan-2-yl)oxy]-4-(4-sulfanylphenyl)but-3-en-2-one has a molecular weight of 250.36 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(2-methylpropan-2-yl)oxy]-4-(4-sulfanylphenyl)but-3-en-2-one is sourced from PubChem (CID 143173283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).