(E,2E)-2-[(4S)-4-methyl-1,3-dithiolan-2-ylidene]-3-oxo-5-phenylpent-4-enoic acid

C15H14O3S2 — CID 7476766

IUPAC(E,2E)-2-[(4S)-4-methyl-1,3-dithiolan-2-ylidene]-3-oxo-5-phenylpent-4-enoic acid
SMILESC[C@H]1CS/C(=C(\C(=O)O)C(=O)/C=C/c2ccccc2)S1
InChIInChI=1S/C15H14O3S2/c1-10-9-19-15(20-10)13(14(17)18)12(16)8-7-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3,(H,17,18)/b8-7+,15-13+/t10-/m0/s1
InChIKeyMQPFPMFLYICOQL-KSNNODCFSA-N
MW306.41 g/mol
LogP3.43
Rot. Bonds4

About (E,2E)-2-[(4S)-4-methyl-1,3-dithiolan-2-ylidene]-3-oxo-5-phenylpent-4-enoic acid

(E,2E)-2-[(4S)-4-methyl-1,3-dithiolan-2-ylidene]-3-oxo-5-phenylpent-4-enoic acid (PubChem CID 7476766) has the molecular formula C15H14O3S2 and a molecular weight of 306.41 g/mol. Its IUPAC name is (E,2E)-2-[(4S)-4-methyl-1,3-dithiolan-2-ylidene]-3-oxo-5-phenylpent-4-enoic acid.

Molecular Properties

Compound Name(E,2E)-2-[(4S)-4-methyl-1,3-dithiolan-2-ylidene]-3-oxo-5-phenylpent-4-enoic acid
PubChem CID7476766
Molecular FormulaC15H14O3S2
Molecular Weight306.41 g/mol
Exact Mass306.04
IUPAC Name(E,2E)-2-[(4S)-4-methyl-1,3-dithiolan-2-ylidene]-3-oxo-5-phenylpent-4-enoic acid
SMILESC[C@H]1CS/C(=C(\C(=O)O)C(=O)/C=C/c2ccccc2)S1
InChIInChI=1S/C15H14O3S2/c1-10-9-19-15(20-10)13(14(17)18)12(16)8-7-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3,(H,17,18)/b8-7+,15-13+/t10-/m0/s1
InChIKeyMQPFPMFLYICOQL-KSNNODCFSA-N
XLogP3.43
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(E,2E)-2-(4-methyl-1,3-dithiolan-2-ylidene)-3-oxo-5-phenylpent-4-enoic acid
CID 6076164
(Z,2Z)-2-[(4R)-4-methyl-1,3-dithiolan-2-ylidene]-3-oxo-5-phenylpent-4-enoic acid
CID 93003216
(E,2E)-5-(furan-2-yl)-2-(4-methyl-1,3-dithiolan-2-ylidene)-3-oxopent-4-enoic acid
CID 6089241
(E,2E)-5-(furan-2-yl)-2-[(4R)-4-methyl-1,3-dithiolan-2-ylidene]-3-oxopent-4-enoic acid
CID 40543144
1,7-bis(4-methoxyphenyl)-4-(4-methyl-1,3-dithiolan-2-ylidene)hepta-1,6-diene-3,5-dione
CID 3356810
(1E,6E)-1,7-bis[4-(dimethylamino)phenyl]-4-(4-methyl-1,3-dithiolan-2-ylidene)hepta-1,6-diene-3,5-dione
CID 6375031
(Z,2E)-2-[(4R)-4-methyl-1,3-dithiolan-2-ylidene]-5-(2-nitrophenyl)-1-phenylpent-4-ene-1,3-dione
CID 99902660
(Z)-5-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enoic acid
CID 2459259
(E)-2-oxo-4-phenylbut-3-enoate
CID 6994167
potassium 2-oxo-4-phenylbut-3-enoate
CID 67784014
(E)-2-(1,3-dithiolan-2-ylidene)-3-oxo-N,5-diphenylpent-4-enamide
CID 11973820
2-(1,3-dithiolan-2-ylidene)-5-(4-methylphenyl)-1-phenylpent-4-ene-1,3-dione
CID 5075260

Frequently Asked Questions

What is the IUPAC name of (E,2E)-2-[(4S)-4-methyl-1,3-dithiolan-2-ylidene]-3-oxo-5-phenylpent-4-enoic acid?
The IUPAC name of (E,2E)-2-[(4S)-4-methyl-1,3-dithiolan-2-ylidene]-3-oxo-5-phenylpent-4-enoic acid (CID 7476766) is (E,2E)-2-[(4S)-4-methyl-1,3-dithiolan-2-ylidene]-3-oxo-5-phenylpent-4-enoic acid.
What is the SMILES notation for (E,2E)-2-[(4S)-4-methyl-1,3-dithiolan-2-ylidene]-3-oxo-5-phenylpent-4-enoic acid?
The canonical SMILES for (E,2E)-2-[(4S)-4-methyl-1,3-dithiolan-2-ylidene]-3-oxo-5-phenylpent-4-enoic acid is C[C@H]1CS/C(=C(\C(=O)O)C(=O)/C=C/c2ccccc2)S1.
What is the InChIKey of (E,2E)-2-[(4S)-4-methyl-1,3-dithiolan-2-ylidene]-3-oxo-5-phenylpent-4-enoic acid?
The InChIKey is MQPFPMFLYICOQL-KSNNODCFSA-N. The full InChI is InChI=1S/C15H14O3S2/c1-10-9-19-15(20-10)13(14(17)18)12(16)8-7-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3,(H,17,18)/b8-7+,15-13+/t10-/m0/s1.
What are the key properties of (E,2E)-2-[(4S)-4-methyl-1,3-dithiolan-2-ylidene]-3-oxo-5-phenylpent-4-enoic acid?
(E,2E)-2-[(4S)-4-methyl-1,3-dithiolan-2-ylidene]-3-oxo-5-phenylpent-4-enoic acid has a molecular weight of 306.41 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2E)-2-[(4S)-4-methyl-1,3-dithiolan-2-ylidene]-3-oxo-5-phenylpent-4-enoic acid is sourced from PubChem (CID 7476766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).