(Z)-4-oxo-3-phenyl-4-sulfanylbut-2-enoic acid

C10H8O3S — CID 87803480

IUPAC(Z)-4-oxo-3-phenyl-4-sulfanylbut-2-enoic acid
SMILESO=C(O)/C=C(\C(=O)S)c1ccccc1
InChIInChI=1S/C10H8O3S/c11-9(12)6-8(10(13)14)7-4-2-1-3-5-7/h1-6H,(H,11,12)(H,13,14)/b8-6-
InChIKeyRNNROGAHCACWCL-VURMDHGXSA-N
MW208.24 g/mol
LogP1.61
Rot. Bonds3

About (Z)-4-oxo-3-phenyl-4-sulfanylbut-2-enoic acid

(Z)-4-oxo-3-phenyl-4-sulfanylbut-2-enoic acid (PubChem CID 87803480) has the molecular formula C10H8O3S and a molecular weight of 208.24 g/mol. Its IUPAC name is (Z)-4-oxo-3-phenyl-4-sulfanylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-oxo-3-phenyl-4-sulfanylbut-2-enoic acid
PubChem CID87803480
Molecular FormulaC10H8O3S
Molecular Weight208.24 g/mol
Exact Mass208.02
IUPAC Name(Z)-4-oxo-3-phenyl-4-sulfanylbut-2-enoic acid
SMILESO=C(O)/C=C(\C(=O)S)c1ccccc1
InChIInChI=1S/C10H8O3S/c11-9(12)6-8(10(13)14)7-4-2-1-3-5-7/h1-6H,(H,11,12)(H,13,14)/b8-6-
InChIKeyRNNROGAHCACWCL-VURMDHGXSA-N
XLogP1.61
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-oxo-3-phenyl-4-sulfanylbut-2-enoic acid
CID 57141144
(E)-4-oxo-2-phenyl-4-sulfanylbut-2-enoic acid
CID 87803476
(E)-3-(4-ethoxyphenyl)-4-oxo-4-sulfanylbut-2-enoic acid
CID 152779241
(2Z,4Z)-3-amino-5-phenyl-5-sulfanylpenta-2,4-dienoic acid;ethane
CID 143017894
CID 87087528
CID 87087528
(2Z,4Z,6Z,8Z)-1,3,4,7,8,10-hexakis-phenyldeca-2,4,6,8-tetraene-1,10-dione
CID 139037325
(Z)-1,2,4-triphenylbut-2-ene-1,4-dione
CID 5369696
(Z)-3-(methylamino)-3-phenylprop-2-enoic acid
CID 69082862
(Z)-2-(4-iodophenyl)but-2-enedioic acid
CID 138690154
(Z)-2-(4-bromophenyl)but-2-enedioic acid
CID 11777948
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
4-phenylhexa-2,4-dien-3-ylbenzene
CID 2802592

Frequently Asked Questions

What is the IUPAC name of (Z)-4-oxo-3-phenyl-4-sulfanylbut-2-enoic acid?
The IUPAC name of (Z)-4-oxo-3-phenyl-4-sulfanylbut-2-enoic acid (CID 87803480) is (Z)-4-oxo-3-phenyl-4-sulfanylbut-2-enoic acid.
What is the SMILES notation for (Z)-4-oxo-3-phenyl-4-sulfanylbut-2-enoic acid?
The canonical SMILES for (Z)-4-oxo-3-phenyl-4-sulfanylbut-2-enoic acid is O=C(O)/C=C(\C(=O)S)c1ccccc1.
What is the InChIKey of (Z)-4-oxo-3-phenyl-4-sulfanylbut-2-enoic acid?
The InChIKey is RNNROGAHCACWCL-VURMDHGXSA-N. The full InChI is InChI=1S/C10H8O3S/c11-9(12)6-8(10(13)14)7-4-2-1-3-5-7/h1-6H,(H,11,12)(H,13,14)/b8-6-.
What are the key properties of (Z)-4-oxo-3-phenyl-4-sulfanylbut-2-enoic acid?
(Z)-4-oxo-3-phenyl-4-sulfanylbut-2-enoic acid has a molecular weight of 208.24 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-oxo-3-phenyl-4-sulfanylbut-2-enoic acid is sourced from PubChem (CID 87803480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).