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

C14H15ClO3S — CID 67265376

IUPAC2-[3-chloro-4-[(3-hydroxythiolan-2-ylidene)methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(C=C2SCCC2O)c(Cl)c1
InChIInChI=1S/C14H15ClO3S/c1-8(14(17)18)9-2-3-10(11(15)6-9)7-13-12(16)4-5-19-13/h2-3,6-8,12,16H,4-5H2,1H3,(H,17,18)
InChIKeyFECQBTJBZPJZAY-UHFFFAOYSA-N
MW298.79 g/mol
LogP3.37
Rot. Bonds3

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

2-[3-chloro-4-[(3-hydroxythiolan-2-ylidene)methyl]phenyl]propanoic acid (PubChem CID 67265376) has the molecular formula C14H15ClO3S and a molecular weight of 298.79 g/mol. Its IUPAC name is 2-[3-chloro-4-[(3-hydroxythiolan-2-ylidene)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[3-chloro-4-[(3-hydroxythiolan-2-ylidene)methyl]phenyl]propanoic acid
PubChem CID67265376
Molecular FormulaC14H15ClO3S
Molecular Weight298.79 g/mol
Exact Mass298.04
IUPAC Name2-[3-chloro-4-[(3-hydroxythiolan-2-ylidene)methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(C=C2SCCC2O)c(Cl)c1
InChIInChI=1S/C14H15ClO3S/c1-8(14(17)18)9-2-3-10(11(15)6-9)7-13-12(16)4-5-19-13/h2-3,6-8,12,16H,4-5H2,1H3,(H,17,18)
InChIKeyFECQBTJBZPJZAY-UHFFFAOYSA-N
XLogP3.37
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.79
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[(3-hydroxythiolan-2-ylidene)methyl]phenyl]propanoic acid?
The IUPAC name of 2-[3-chloro-4-[(3-hydroxythiolan-2-ylidene)methyl]phenyl]propanoic acid (CID 67265376) is 2-[3-chloro-4-[(3-hydroxythiolan-2-ylidene)methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[3-chloro-4-[(3-hydroxythiolan-2-ylidene)methyl]phenyl]propanoic acid?
The canonical SMILES for 2-[3-chloro-4-[(3-hydroxythiolan-2-ylidene)methyl]phenyl]propanoic acid is CC(C(=O)O)c1ccc(C=C2SCCC2O)c(Cl)c1.
What is the InChIKey of 2-[3-chloro-4-[(3-hydroxythiolan-2-ylidene)methyl]phenyl]propanoic acid?
The InChIKey is FECQBTJBZPJZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClO3S/c1-8(14(17)18)9-2-3-10(11(15)6-9)7-13-12(16)4-5-19-13/h2-3,6-8,12,16H,4-5H2,1H3,(H,17,18).
What are the key properties of 2-[3-chloro-4-[(3-hydroxythiolan-2-ylidene)methyl]phenyl]propanoic acid?
2-[3-chloro-4-[(3-hydroxythiolan-2-ylidene)methyl]phenyl]propanoic acid has a molecular weight of 298.79 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[(3-hydroxythiolan-2-ylidene)methyl]phenyl]propanoic acid is sourced from PubChem (CID 67265376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).