4-oxo-3-phenylsulfanylpent-2-enoic acid

C11H10O3S — CID 152768255

IUPAC4-oxo-3-phenylsulfanylpent-2-enoic acid
SMILESCC(=O)C(=CC(=O)O)Sc1ccccc1
InChIInChI=1S/C11H10O3S/c1-8(12)10(7-11(13)14)15-9-5-3-2-4-6-9/h2-7H,1H3,(H,13,14)
InChIKeyUQOPFRXGXHLJTL-UHFFFAOYSA-N
MW222.26 g/mol
LogP2.34
Rot. Bonds4

About 4-oxo-3-phenylsulfanylpent-2-enoic acid

4-oxo-3-phenylsulfanylpent-2-enoic acid (PubChem CID 152768255) has the molecular formula C11H10O3S and a molecular weight of 222.26 g/mol. Its IUPAC name is 4-oxo-3-phenylsulfanylpent-2-enoic acid.

Molecular Properties

Compound Name4-oxo-3-phenylsulfanylpent-2-enoic acid
PubChem CID152768255
Molecular FormulaC11H10O3S
Molecular Weight222.26 g/mol
Exact Mass222.04
IUPAC Name4-oxo-3-phenylsulfanylpent-2-enoic acid
SMILESCC(=O)C(=CC(=O)O)Sc1ccccc1
InChIInChI=1S/C11H10O3S/c1-8(12)10(7-11(13)14)15-9-5-3-2-4-6-9/h2-7H,1H3,(H,13,14)
InChIKeyUQOPFRXGXHLJTL-UHFFFAOYSA-N
XLogP2.34
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-phenylsulfanylbut-2-enedioate
CID 15490675
1-S,4-S-diphenyl (Z)-but-2-enebis(thioate)
CID 6435287
methyl (Z)-3-bromo-2-phenylsulfanylprop-2-enoate
CID 135016618
(Z)-4-hydroxy-4-phenyl-3-phenylsulfanylbut-3-en-2-one
CID 2267014
phenyl 2-oxopropanimidothioate
CID 91715489
(E)-3-(3-methylphenyl)sulfanylbut-2-enoic acid
CID 12638022
(Z)-3-(4-methylphenyl)sulfanyl-3-phenylprop-2-enoic acid
CID 5385343
methyl (E)-2,3-bis(phenylsulfanyl)prop-2-enoate
CID 67544521
(E)-1-phenyl-2-phenylsulfanylpent-2-en-1-one
CID 11254187
4-(dimethylaminomethylidene)-5-oxo-2-phenylsulfanylhex-2-enedioic acid
CID 173389702
(2Z,4Z)-5-hydroxy-6-methoxy-6-oxo-2-phenylsulfanylhexa-2,4-dienoic acid
CID 88607719
S-phenyl (E)-3-methyl-2-methylidenepent-3-enethioate
CID 10727561

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-phenylsulfanylpent-2-enoic acid?
The IUPAC name of 4-oxo-3-phenylsulfanylpent-2-enoic acid (CID 152768255) is 4-oxo-3-phenylsulfanylpent-2-enoic acid.
What is the SMILES notation for 4-oxo-3-phenylsulfanylpent-2-enoic acid?
The canonical SMILES for 4-oxo-3-phenylsulfanylpent-2-enoic acid is CC(=O)C(=CC(=O)O)Sc1ccccc1.
What is the InChIKey of 4-oxo-3-phenylsulfanylpent-2-enoic acid?
The InChIKey is UQOPFRXGXHLJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O3S/c1-8(12)10(7-11(13)14)15-9-5-3-2-4-6-9/h2-7H,1H3,(H,13,14).
What are the key properties of 4-oxo-3-phenylsulfanylpent-2-enoic acid?
4-oxo-3-phenylsulfanylpent-2-enoic acid has a molecular weight of 222.26 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-phenylsulfanylpent-2-enoic acid is sourced from PubChem (CID 152768255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).