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

C12H12O2S — CID 135542757

IUPACS-methyl (2Z,4E)-3-hydroxy-5-phenylpenta-2,4-dienethioate
SMILESCSC(=O)/C=C(O)/C=C/c1ccccc1
InChIInChI=1S/C12H12O2S/c1-15-12(14)9-11(13)8-7-10-5-3-2-4-6-10/h2-9,13H,1H3/b8-7+,11-9-
InChIKeyCKCUVVNXOVJJOJ-OHFYBLQUSA-N
MW220.29 g/mol
LogP3.03
Rot. Bonds3

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

S-methyl (2Z,4E)-3-hydroxy-5-phenylpenta-2,4-dienethioate (PubChem CID 135542757) has the molecular formula C12H12O2S and a molecular weight of 220.29 g/mol. Its IUPAC name is S-methyl (2Z,4E)-3-hydroxy-5-phenylpenta-2,4-dienethioate.

Molecular Properties

Compound NameS-methyl (2Z,4E)-3-hydroxy-5-phenylpenta-2,4-dienethioate
PubChem CID135542757
Molecular FormulaC12H12O2S
Molecular Weight220.29 g/mol
Exact Mass220.06
IUPAC NameS-methyl (2Z,4E)-3-hydroxy-5-phenylpenta-2,4-dienethioate
SMILESCSC(=O)/C=C(O)/C=C/c1ccccc1
InChIInChI=1S/C12H12O2S/c1-15-12(14)9-11(13)8-7-10-5-3-2-4-6-10/h2-9,13H,1H3/b8-7+,11-9-
InChIKeyCKCUVVNXOVJJOJ-OHFYBLQUSA-N
XLogP3.03
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 53.03
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-methyl (2Z,4E)-3-hydroxy-5-(4-nitrophenyl)penta-2,4-dienethioate
CID 135542417
(4E)-1,1-bis(methylsulfanyl)-5-phenylpenta-1,4-dien-3-one
CID 11747078
(1E,4Z,6E)-5-hydroxy-1,7-diphenylhepta-1,4,6-trien-3-one
CID 6474898
(Z)-3-phenylprop-2-enoic acid
CID 5372954
(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one
CID 157206787
(4E)-1,5-diphenylpenta-1,4-dien-3-one;propan-2-one
CID 158678637
3-phenylprop-2-enoic acid;trimethylsilane
CID 175438890
(4E)-3-methyl-5-phenylpenta-2,4-dienoic acid
CID 774941
5-methyl-1-phenylhexa-1,4-dien-3-one
CID 73164511
azane;3-phenylprop-2-enoic acid
CID 66894546
carbanide;bis((1E,4E)-1,5-diphenylpenta-1,4-dien-3-one);palladium(2+)
CID 161273372
3-phenylprop-2-enoic acid;hydrobromide
CID 172826551

Frequently Asked Questions

What is the IUPAC name of S-methyl (2Z,4E)-3-hydroxy-5-phenylpenta-2,4-dienethioate?
The IUPAC name of S-methyl (2Z,4E)-3-hydroxy-5-phenylpenta-2,4-dienethioate (CID 135542757) is S-methyl (2Z,4E)-3-hydroxy-5-phenylpenta-2,4-dienethioate.
What is the SMILES notation for S-methyl (2Z,4E)-3-hydroxy-5-phenylpenta-2,4-dienethioate?
The canonical SMILES for S-methyl (2Z,4E)-3-hydroxy-5-phenylpenta-2,4-dienethioate is CSC(=O)/C=C(O)/C=C/c1ccccc1.
What is the InChIKey of S-methyl (2Z,4E)-3-hydroxy-5-phenylpenta-2,4-dienethioate?
The InChIKey is CKCUVVNXOVJJOJ-OHFYBLQUSA-N. The full InChI is InChI=1S/C12H12O2S/c1-15-12(14)9-11(13)8-7-10-5-3-2-4-6-10/h2-9,13H,1H3/b8-7+,11-9-.
What are the key properties of S-methyl (2Z,4E)-3-hydroxy-5-phenylpenta-2,4-dienethioate?
S-methyl (2Z,4E)-3-hydroxy-5-phenylpenta-2,4-dienethioate has a molecular weight of 220.29 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl (2Z,4E)-3-hydroxy-5-phenylpenta-2,4-dienethioate is sourced from PubChem (CID 135542757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).