(E)-5-(2-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enoic acid

C14H11ClO3S2 — CID 15112298

IUPAC(E)-5-(2-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enoic acid
SMILESO=C(O)C(C(=O)/C=C/c1ccccc1Cl)=C1SCCS1
InChIInChI=1S/C14H11ClO3S2/c15-10-4-2-1-3-9(10)5-6-11(16)12(13(17)18)14-19-7-8-20-14/h1-6H,7-8H2,(H,17,18)/b6-5+
InChIKeyDLOJHBHUXMVYFM-AATRIKPKSA-N
MW326.83 g/mol
LogP3.70
Rot. Bonds4

About (E)-5-(2-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enoic acid

(E)-5-(2-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enoic acid (PubChem CID 15112298) has the molecular formula C14H11ClO3S2 and a molecular weight of 326.83 g/mol. Its IUPAC name is (E)-5-(2-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enoic acid.

Molecular Properties

Compound Name(E)-5-(2-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enoic acid
PubChem CID15112298
Molecular FormulaC14H11ClO3S2
Molecular Weight326.83 g/mol
Exact Mass325.98
IUPAC Name(E)-5-(2-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enoic acid
SMILESO=C(O)C(C(=O)/C=C/c1ccccc1Cl)=C1SCCS1
InChIInChI=1S/C14H11ClO3S2/c15-10-4-2-1-3-9(10)5-6-11(16)12(13(17)18)14-19-7-8-20-14/h1-6H,7-8H2,(H,17,18)/b6-5+
InChIKeyDLOJHBHUXMVYFM-AATRIKPKSA-N
XLogP3.70
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.83
LogP ≤ 53.70
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)-2-(1,3-dithiolan-2-ylidene)-5-(2-nitrophenyl)-1-phenylpent-4-ene-1,3-dione
CID 1032631
(E)-3-(2-chlorophenyl)prop-2-enoic acid
CID 700642
(E)-2-(1,3-dithiepan-2-ylidene)-3-oxo-5-thiophen-2-ylpent-4-enoic acid
CID 6247016
2-(1,3-dithian-2-ylidene)-5-(furan-2-yl)-3-oxopent-4-enoic acid
CID 72771340
(Z)-4-(2-chlorophenyl)but-3-en-2-one
CID 23273586
(E)-2-(1,3-dithiolan-2-ylidene)-3-oxo-N,5-diphenylpent-4-enamide
CID 11973820
(E)-1,3-bis(2-chlorophenyl)prop-2-en-1-one
CID 5388429
(E)-3-(2-chlorophenyl)-1-cyclopenta-2,4-dien-1-ylprop-2-en-1-one
CID 12072432
(E)-3-(2-chlorophenyl)-N-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]cyclohexyl]prop-2-enamide
CID 6265521
(E)-2-(1,3-dithiolan-2-ylidene)-5-(4-methoxyphenyl)-1-phenylpent-4-ene-1,3-dione
CID 1269921
(1E,6E)-4-(1,3-dithiolan-2-ylidene)-1,7-bis(1H-pyrrol-2-yl)hepta-1,6-diene-3,5-dione
CID 144808645
ethyl (E)-4-(2-chlorophenyl)-2-oxobut-3-enoate
CID 53386631

Frequently Asked Questions

What is the IUPAC name of (E)-5-(2-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enoic acid?
The IUPAC name of (E)-5-(2-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enoic acid (CID 15112298) is (E)-5-(2-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enoic acid.
What is the SMILES notation for (E)-5-(2-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enoic acid?
The canonical SMILES for (E)-5-(2-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enoic acid is O=C(O)C(C(=O)/C=C/c1ccccc1Cl)=C1SCCS1.
What is the InChIKey of (E)-5-(2-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enoic acid?
The InChIKey is DLOJHBHUXMVYFM-AATRIKPKSA-N. The full InChI is InChI=1S/C14H11ClO3S2/c15-10-4-2-1-3-9(10)5-6-11(16)12(13(17)18)14-19-7-8-20-14/h1-6H,7-8H2,(H,17,18)/b6-5+.
What are the key properties of (E)-5-(2-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enoic acid?
(E)-5-(2-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enoic acid has a molecular weight of 326.83 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(2-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enoic acid is sourced from PubChem (CID 15112298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).