2-[2-(2,5-dichlorophenyl)ethylsulfanyl]acetic acid

C10H10Cl2O2S — CID 28813947

IUPAC2-[2-(2,5-dichlorophenyl)ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCc1cc(Cl)ccc1Cl
InChIInChI=1S/C10H10Cl2O2S/c11-8-1-2-9(12)7(5-8)3-4-15-6-10(13)14/h1-2,5H,3-4,6H2,(H,13,14)
InChIKeyPFZBEAZIYHTZGB-UHFFFAOYSA-N
MW265.16 g/mol
LogP3.35
Rot. Bonds5

About 2-[2-(2,5-dichlorophenyl)ethylsulfanyl]acetic acid

2-[2-(2,5-dichlorophenyl)ethylsulfanyl]acetic acid (PubChem CID 28813947) has the molecular formula C10H10Cl2O2S and a molecular weight of 265.16 g/mol. Its IUPAC name is 2-[2-(2,5-dichlorophenyl)ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-(2,5-dichlorophenyl)ethylsulfanyl]acetic acid
PubChem CID28813947
Molecular FormulaC10H10Cl2O2S
Molecular Weight265.16 g/mol
Exact Mass263.98
IUPAC Name2-[2-(2,5-dichlorophenyl)ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCc1cc(Cl)ccc1Cl
InChIInChI=1S/C10H10Cl2O2S/c11-8-1-2-9(12)7(5-8)3-4-15-6-10(13)14/h1-2,5H,3-4,6H2,(H,13,14)
InChIKeyPFZBEAZIYHTZGB-UHFFFAOYSA-N
XLogP3.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.16
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dichlorophenyl)ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-(2,5-dichlorophenyl)ethylsulfanyl]acetic acid (CID 28813947) is 2-[2-(2,5-dichlorophenyl)ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-(2,5-dichlorophenyl)ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-(2,5-dichlorophenyl)ethylsulfanyl]acetic acid is O=C(O)CSCCc1cc(Cl)ccc1Cl.
What is the InChIKey of 2-[2-(2,5-dichlorophenyl)ethylsulfanyl]acetic acid?
The InChIKey is PFZBEAZIYHTZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl2O2S/c11-8-1-2-9(12)7(5-8)3-4-15-6-10(13)14/h1-2,5H,3-4,6H2,(H,13,14).
What are the key properties of 2-[2-(2,5-dichlorophenyl)ethylsulfanyl]acetic acid?
2-[2-(2,5-dichlorophenyl)ethylsulfanyl]acetic acid has a molecular weight of 265.16 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-dichlorophenyl)ethylsulfanyl]acetic acid is sourced from PubChem (CID 28813947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).