2-[3-chloro-4-[(3-oxothiolan-2-ylidene)methyl]phenyl]propanoic acid

C14H13ClO3S — CID 123256939

IUPAC2-[3-chloro-4-[(3-oxothiolan-2-ylidene)methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(C=C2SCCC2=O)c(Cl)c1
InChIInChI=1S/C14H13ClO3S/c1-8(14(17)18)9-2-3-10(11(15)6-9)7-13-12(16)4-5-19-13/h2-3,6-8H,4-5H2,1H3,(H,17,18)
InChIKeyYKHOZAGNGGFXRL-UHFFFAOYSA-N
MW296.78 g/mol
LogP3.58
Rot. Bonds3

About 2-[3-chloro-4-[(3-oxothiolan-2-ylidene)methyl]phenyl]propanoic acid

2-[3-chloro-4-[(3-oxothiolan-2-ylidene)methyl]phenyl]propanoic acid (PubChem CID 123256939) has the molecular formula C14H13ClO3S and a molecular weight of 296.78 g/mol. Its IUPAC name is 2-[3-chloro-4-[(3-oxothiolan-2-ylidene)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[3-chloro-4-[(3-oxothiolan-2-ylidene)methyl]phenyl]propanoic acid
PubChem CID123256939
Molecular FormulaC14H13ClO3S
Molecular Weight296.78 g/mol
Exact Mass296.03
IUPAC Name2-[3-chloro-4-[(3-oxothiolan-2-ylidene)methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(C=C2SCCC2=O)c(Cl)c1
InChIInChI=1S/C14H13ClO3S/c1-8(14(17)18)9-2-3-10(11(15)6-9)7-13-12(16)4-5-19-13/h2-3,6-8H,4-5H2,1H3,(H,17,18)
InChIKeyYKHOZAGNGGFXRL-UHFFFAOYSA-N
XLogP3.58
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 53.58
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

2-[3-chloro-4-[(3-hydroxythiolan-2-ylidene)methyl]phenyl]propanoic acid
CID 67265376
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2-(3-benzoyl-4-chlorophenyl)propanoic acid
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2-[3-chloro-4-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]phenyl]propanoic acid
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2-[3-chloro-4-[(3-hydroxythiolan-2-yl)methyl]phenyl]propanoic acid
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(2S)-2-[3-chloro-4-(thiophene-2-carbonyl)phenyl]propanoic acid
CID 70637459
2-[3-chloro-4-(1-methylazetidin-3-yl)phenyl]propanoic acid
CID 117387283
2-[4-(1-carboxyethyl)phenyl]propanoic acid
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2-[4-chloro-3-(dimethylamino)phenyl]propanoic acid
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2-(1,3-benzoxathiol-5-yl)propanoic acid
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2-[4-(3-aminooxetan-3-yl)-3-chlorophenyl]propanoic acid
CID 130407670
(2S)-2-[4-[(2-oxocyclohexylidene)methyl]phenyl]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[(3-oxothiolan-2-ylidene)methyl]phenyl]propanoic acid?
The IUPAC name of 2-[3-chloro-4-[(3-oxothiolan-2-ylidene)methyl]phenyl]propanoic acid (CID 123256939) is 2-[3-chloro-4-[(3-oxothiolan-2-ylidene)methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[3-chloro-4-[(3-oxothiolan-2-ylidene)methyl]phenyl]propanoic acid?
The canonical SMILES for 2-[3-chloro-4-[(3-oxothiolan-2-ylidene)methyl]phenyl]propanoic acid is CC(C(=O)O)c1ccc(C=C2SCCC2=O)c(Cl)c1.
What is the InChIKey of 2-[3-chloro-4-[(3-oxothiolan-2-ylidene)methyl]phenyl]propanoic acid?
The InChIKey is YKHOZAGNGGFXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClO3S/c1-8(14(17)18)9-2-3-10(11(15)6-9)7-13-12(16)4-5-19-13/h2-3,6-8H,4-5H2,1H3,(H,17,18).
What are the key properties of 2-[3-chloro-4-[(3-oxothiolan-2-ylidene)methyl]phenyl]propanoic acid?
2-[3-chloro-4-[(3-oxothiolan-2-ylidene)methyl]phenyl]propanoic acid has a molecular weight of 296.78 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[(3-oxothiolan-2-ylidene)methyl]phenyl]propanoic acid is sourced from PubChem (CID 123256939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).