(Z)-4-hydroxy-3-[(2-methylsulfanylphenyl)diazenyl]pent-3-en-2-one

C12H14N2O2S — CID 137079358

IUPAC(Z)-4-hydroxy-3-[(2-methylsulfanylphenyl)diazenyl]pent-3-en-2-one
SMILESCSc1ccccc1/N=N/C(C(C)=O)=C(/C)O
InChIInChI=1S/C12H14N2O2S/c1-8(15)12(9(2)16)14-13-10-6-4-5-7-11(10)17-3/h4-7,15H,1-3H3/b12-8-,14-13+
InChIKeyWGIBFOGNWLCFAZ-WZYRFFTFSA-N
MW250.32 g/mol
LogP3.87
Rot. Bonds4

About (Z)-4-hydroxy-3-[(2-methylsulfanylphenyl)diazenyl]pent-3-en-2-one

(Z)-4-hydroxy-3-[(2-methylsulfanylphenyl)diazenyl]pent-3-en-2-one (PubChem CID 137079358) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is (Z)-4-hydroxy-3-[(2-methylsulfanylphenyl)diazenyl]pent-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-hydroxy-3-[(2-methylsulfanylphenyl)diazenyl]pent-3-en-2-one
PubChem CID137079358
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name(Z)-4-hydroxy-3-[(2-methylsulfanylphenyl)diazenyl]pent-3-en-2-one
SMILESCSc1ccccc1/N=N/C(C(C)=O)=C(/C)O
InChIInChI=1S/C12H14N2O2S/c1-8(15)12(9(2)16)14-13-10-6-4-5-7-11(10)17-3/h4-7,15H,1-3H3/b12-8-,14-13+
InChIKeyWGIBFOGNWLCFAZ-WZYRFFTFSA-N
XLogP3.87
TPSA62.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-[[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]phenyl]arsonic acid
CID 137183643
(Z)-3-[(2,6-difluorophenyl)diazenyl]-4-hydroxypent-3-en-2-one
CID 135411653
(Z)-4-hydroxy-3-[[3-[[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]phenyl]diazenyl]pent-3-en-2-one
CID 177384143
3-[(2,6-dimethylphenyl)diazenyl]-4-hydroxypent-3-en-2-one
CID 136738719
(Z)-3-[(3-fluorophenyl)diazenyl]-4-hydroxypent-3-en-2-one
CID 135672253
3-hydroxy-4-[[(E)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]benzoic acid
CID 177428286
3-[(4-acetylphenyl)diazenyl]-4-hydroxypent-3-en-2-one
CID 135496450
methyl 2-[[(Z)-3-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]diazenyl]benzoate
CID 135515620
(Z)-3-[(3-chlorophenyl)diazenyl]-4-hydroxypent-3-en-2-one
CID 135868221
2-[[3-hydroxy-1-[[2-(methylideneamino)phenyl]sulfanylmethylamino]-1-oxobut-2-en-2-yl]diazenyl]benzoic acid
CID 174004697
ethyl (E)-2-[(2-chlorophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135543149
(Z)-3-[[4-(dimethylamino)phenyl]diazenyl]-4-hydroxypent-3-en-2-one
CID 135671312

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxy-3-[(2-methylsulfanylphenyl)diazenyl]pent-3-en-2-one?
The IUPAC name of (Z)-4-hydroxy-3-[(2-methylsulfanylphenyl)diazenyl]pent-3-en-2-one (CID 137079358) is (Z)-4-hydroxy-3-[(2-methylsulfanylphenyl)diazenyl]pent-3-en-2-one.
What is the SMILES notation for (Z)-4-hydroxy-3-[(2-methylsulfanylphenyl)diazenyl]pent-3-en-2-one?
The canonical SMILES for (Z)-4-hydroxy-3-[(2-methylsulfanylphenyl)diazenyl]pent-3-en-2-one is CSc1ccccc1/N=N/C(C(C)=O)=C(/C)O.
What is the InChIKey of (Z)-4-hydroxy-3-[(2-methylsulfanylphenyl)diazenyl]pent-3-en-2-one?
The InChIKey is WGIBFOGNWLCFAZ-WZYRFFTFSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-8(15)12(9(2)16)14-13-10-6-4-5-7-11(10)17-3/h4-7,15H,1-3H3/b12-8-,14-13+.
What are the key properties of (Z)-4-hydroxy-3-[(2-methylsulfanylphenyl)diazenyl]pent-3-en-2-one?
(Z)-4-hydroxy-3-[(2-methylsulfanylphenyl)diazenyl]pent-3-en-2-one has a molecular weight of 250.32 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxy-3-[(2-methylsulfanylphenyl)diazenyl]pent-3-en-2-one is sourced from PubChem (CID 137079358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).