2-[3-chloro-4,5-bis(methylsulfanyl)phenyl]-2-oxoacetic acid

C10H9ClO3S2 — CID 117443401

IUPAC2-[3-chloro-4,5-bis(methylsulfanyl)phenyl]-2-oxoacetic acid
SMILESCSc1cc(C(=O)C(=O)O)cc(Cl)c1SC
InChIInChI=1S/C10H9ClO3S2/c1-15-7-4-5(8(12)10(13)14)3-6(11)9(7)16-2/h3-4H,1-2H3,(H,13,14)
InChIKeyIMCPMRYKTQGZOW-UHFFFAOYSA-N
MW276.77 g/mol
LogP3.05
Rot. Bonds4

About 2-[3-chloro-4,5-bis(methylsulfanyl)phenyl]-2-oxoacetic acid

2-[3-chloro-4,5-bis(methylsulfanyl)phenyl]-2-oxoacetic acid (PubChem CID 117443401) has the molecular formula C10H9ClO3S2 and a molecular weight of 276.77 g/mol. Its IUPAC name is 2-[3-chloro-4,5-bis(methylsulfanyl)phenyl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[3-chloro-4,5-bis(methylsulfanyl)phenyl]-2-oxoacetic acid
PubChem CID117443401
Molecular FormulaC10H9ClO3S2
Molecular Weight276.77 g/mol
Exact Mass275.97
IUPAC Name2-[3-chloro-4,5-bis(methylsulfanyl)phenyl]-2-oxoacetic acid
SMILESCSc1cc(C(=O)C(=O)O)cc(Cl)c1SC
InChIInChI=1S/C10H9ClO3S2/c1-15-7-4-5(8(12)10(13)14)3-6(11)9(7)16-2/h3-4H,1-2H3,(H,13,14)
InChIKeyIMCPMRYKTQGZOW-UHFFFAOYSA-N
XLogP3.05
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.77
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4,5-bis(methylsulfanyl)phenyl]-2-oxoacetic acid?
The IUPAC name of 2-[3-chloro-4,5-bis(methylsulfanyl)phenyl]-2-oxoacetic acid (CID 117443401) is 2-[3-chloro-4,5-bis(methylsulfanyl)phenyl]-2-oxoacetic acid.
What is the SMILES notation for 2-[3-chloro-4,5-bis(methylsulfanyl)phenyl]-2-oxoacetic acid?
The canonical SMILES for 2-[3-chloro-4,5-bis(methylsulfanyl)phenyl]-2-oxoacetic acid is CSc1cc(C(=O)C(=O)O)cc(Cl)c1SC.
What is the InChIKey of 2-[3-chloro-4,5-bis(methylsulfanyl)phenyl]-2-oxoacetic acid?
The InChIKey is IMCPMRYKTQGZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO3S2/c1-15-7-4-5(8(12)10(13)14)3-6(11)9(7)16-2/h3-4H,1-2H3,(H,13,14).
What are the key properties of 2-[3-chloro-4,5-bis(methylsulfanyl)phenyl]-2-oxoacetic acid?
2-[3-chloro-4,5-bis(methylsulfanyl)phenyl]-2-oxoacetic acid has a molecular weight of 276.77 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4,5-bis(methylsulfanyl)phenyl]-2-oxoacetic acid is sourced from PubChem (CID 117443401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).