S-methyl (2Z,4E)-3-hydroxy-5-(4-nitrophenyl)penta-2,4-dienethioate

C12H11NO4S — CID 135542417

IUPACS-methyl (2Z,4E)-3-hydroxy-5-(4-nitrophenyl)penta-2,4-dienethioate
SMILESCSC(=O)/C=C(O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H11NO4S/c1-18-12(15)8-11(14)7-4-9-2-5-10(6-3-9)13(16)17/h2-8,14H,1H3/b7-4+,11-8-
InChIKeyYEHBBUVCYHFLSA-KXBBGWRGSA-N
MW265.29 g/mol
LogP2.94
Rot. Bonds4

About S-methyl (2Z,4E)-3-hydroxy-5-(4-nitrophenyl)penta-2,4-dienethioate

S-methyl (2Z,4E)-3-hydroxy-5-(4-nitrophenyl)penta-2,4-dienethioate (PubChem CID 135542417) has the molecular formula C12H11NO4S and a molecular weight of 265.29 g/mol. Its IUPAC name is S-methyl (2Z,4E)-3-hydroxy-5-(4-nitrophenyl)penta-2,4-dienethioate.

Molecular Properties

Compound NameS-methyl (2Z,4E)-3-hydroxy-5-(4-nitrophenyl)penta-2,4-dienethioate
PubChem CID135542417
Molecular FormulaC12H11NO4S
Molecular Weight265.29 g/mol
Exact Mass265.04
IUPAC NameS-methyl (2Z,4E)-3-hydroxy-5-(4-nitrophenyl)penta-2,4-dienethioate
SMILESCSC(=O)/C=C(O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H11NO4S/c1-18-12(15)8-11(14)7-4-9-2-5-10(6-3-9)13(16)17/h2-8,14H,1H3/b7-4+,11-8-
InChIKeyYEHBBUVCYHFLSA-KXBBGWRGSA-N
XLogP2.94
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-(4-nitrophenyl)but-3-en-2-one
CID 11769342
3-methyl-5-(4-nitrophenyl)penta-2,4-dienoic acid
CID 3730066
4-(4-nitrophenyl)-2-oxobut-3-enoic acid
CID 71363247
ethane;(E)-3-(4-nitrophenyl)prop-2-enoyl chloride
CID 145020491
(Z)-2-[(E)-2-(4-nitrophenyl)ethenyl]but-2-enedioic acid
CID 163361789
(E)-1-(4-nitrophenyl)-5-phenylpent-1-en-4-yn-3-one
CID 14007342
1-hydroxy-5-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)penta-1,4-dien-3-one
CID 71835130
(1E,4E)-1-(4-methylphenyl)-5-(4-nitrophenyl)penta-1,4-dien-3-one
CID 13188494
(E)-3-(4-nitrophenyl)prop-2-enoic acid;piperazine
CID 54606193
(E)-N,3-bis(4-nitrophenyl)prop-2-enamide
CID 6147286
(E)-3-(4-nitrophenyl)prop-2-enoyl cyanide
CID 20510489
5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-nitrophenyl)hepta-1,4,6-trien-3-one
CID 175836037

Frequently Asked Questions

What is the IUPAC name of S-methyl (2Z,4E)-3-hydroxy-5-(4-nitrophenyl)penta-2,4-dienethioate?
The IUPAC name of S-methyl (2Z,4E)-3-hydroxy-5-(4-nitrophenyl)penta-2,4-dienethioate (CID 135542417) is S-methyl (2Z,4E)-3-hydroxy-5-(4-nitrophenyl)penta-2,4-dienethioate.
What is the SMILES notation for S-methyl (2Z,4E)-3-hydroxy-5-(4-nitrophenyl)penta-2,4-dienethioate?
The canonical SMILES for S-methyl (2Z,4E)-3-hydroxy-5-(4-nitrophenyl)penta-2,4-dienethioate is CSC(=O)/C=C(O)/C=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of S-methyl (2Z,4E)-3-hydroxy-5-(4-nitrophenyl)penta-2,4-dienethioate?
The InChIKey is YEHBBUVCYHFLSA-KXBBGWRGSA-N. The full InChI is InChI=1S/C12H11NO4S/c1-18-12(15)8-11(14)7-4-9-2-5-10(6-3-9)13(16)17/h2-8,14H,1H3/b7-4+,11-8-.
What are the key properties of S-methyl (2Z,4E)-3-hydroxy-5-(4-nitrophenyl)penta-2,4-dienethioate?
S-methyl (2Z,4E)-3-hydroxy-5-(4-nitrophenyl)penta-2,4-dienethioate has a molecular weight of 265.29 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl (2Z,4E)-3-hydroxy-5-(4-nitrophenyl)penta-2,4-dienethioate is sourced from PubChem (CID 135542417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).