(Z)-4-(4-ethylsulfanylphenyl)-4-hydroxybut-3-en-2-one

C12H14O2S — CID 27280853

IUPAC(Z)-4-(4-ethylsulfanylphenyl)-4-hydroxybut-3-en-2-one
SMILESCCSc1ccc(/C(O)=C/C(C)=O)cc1
InChIInChI=1S/C12H14O2S/c1-3-15-11-6-4-10(5-7-11)12(14)8-9(2)13/h4-8,14H,3H2,1-2H3/b12-8-
InChIKeyBPSODZVUXSUFEH-WQLSENKSSA-N
MW222.31 g/mol
LogP3.29
Rot. Bonds4

About (Z)-4-(4-ethylsulfanylphenyl)-4-hydroxybut-3-en-2-one

(Z)-4-(4-ethylsulfanylphenyl)-4-hydroxybut-3-en-2-one (PubChem CID 27280853) has the molecular formula C12H14O2S and a molecular weight of 222.31 g/mol. Its IUPAC name is (Z)-4-(4-ethylsulfanylphenyl)-4-hydroxybut-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-(4-ethylsulfanylphenyl)-4-hydroxybut-3-en-2-one
PubChem CID27280853
Molecular FormulaC12H14O2S
Molecular Weight222.31 g/mol
Exact Mass222.07
IUPAC Name(Z)-4-(4-ethylsulfanylphenyl)-4-hydroxybut-3-en-2-one
SMILESCCSc1ccc(/C(O)=C/C(C)=O)cc1
InChIInChI=1S/C12H14O2S/c1-3-15-11-6-4-10(5-7-11)12(14)8-9(2)13/h4-8,14H,3H2,1-2H3/b12-8-
InChIKeyBPSODZVUXSUFEH-WQLSENKSSA-N
XLogP3.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-4-(4-ethylsulfanylphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 82553734
1-(6-ethylsulfanylnaphthalen-2-yl)ethanone
CID 22152811
2-bromo-1-(4-ethylsulfanylphenyl)ethanone
CID 12862101
1-(4-ethylsulfanylphenyl)butan-1-one
CID 82052811
1-(4-ethylsulfanylphenyl)-2-methylpropan-1-one
CID 82164906
(E)-4-(4-ethylsulfanylphenyl)hept-3-enoic acid
CID 83958405
[4-(1-hydroxy-3-oxobut-1-enyl)phenyl] prop-2-enoate
CID 72521598
(E)-3-(4-propylsulfanylphenyl)but-2-enoic acid
CID 83958388
3-(4-ethylsulfanylphenyl)-2-(methylamino)-3-oxopropanoic acid
CID 116924218
(3,5-difluorophenyl)-(4-ethylsulfanylphenyl)methanone
CID 2758285
2-[(4-ethylsulfanylphenyl)methyl]-3-oxobutanoic acid
CID 141061743
1-(4-ethylsulfanylphenyl)nonan-1-one
CID 106847827

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(4-ethylsulfanylphenyl)-4-hydroxybut-3-en-2-one?
The IUPAC name of (Z)-4-(4-ethylsulfanylphenyl)-4-hydroxybut-3-en-2-one (CID 27280853) is (Z)-4-(4-ethylsulfanylphenyl)-4-hydroxybut-3-en-2-one.
What is the SMILES notation for (Z)-4-(4-ethylsulfanylphenyl)-4-hydroxybut-3-en-2-one?
The canonical SMILES for (Z)-4-(4-ethylsulfanylphenyl)-4-hydroxybut-3-en-2-one is CCSc1ccc(/C(O)=C/C(C)=O)cc1.
What is the InChIKey of (Z)-4-(4-ethylsulfanylphenyl)-4-hydroxybut-3-en-2-one?
The InChIKey is BPSODZVUXSUFEH-WQLSENKSSA-N. The full InChI is InChI=1S/C12H14O2S/c1-3-15-11-6-4-10(5-7-11)12(14)8-9(2)13/h4-8,14H,3H2,1-2H3/b12-8-.
What are the key properties of (Z)-4-(4-ethylsulfanylphenyl)-4-hydroxybut-3-en-2-one?
(Z)-4-(4-ethylsulfanylphenyl)-4-hydroxybut-3-en-2-one has a molecular weight of 222.31 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(4-ethylsulfanylphenyl)-4-hydroxybut-3-en-2-one is sourced from PubChem (CID 27280853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).