2-[4-[(2,5-dichlorophenyl)sulfanylmethyl]phenyl]acetic acid

C15H12Cl2O2S — CID 20989536

IUPAC2-[4-[(2,5-dichlorophenyl)sulfanylmethyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CSc2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C15H12Cl2O2S/c16-12-5-6-13(17)14(8-12)20-9-11-3-1-10(2-4-11)7-15(18)19/h1-6,8H,7,9H2,(H,18,19)
InChIKeyOYDIJDFJYNSMMC-UHFFFAOYSA-N
MW327.23 g/mol
LogP4.91
Rot. Bonds5

About 2-[4-[(2,5-dichlorophenyl)sulfanylmethyl]phenyl]acetic acid

2-[4-[(2,5-dichlorophenyl)sulfanylmethyl]phenyl]acetic acid (PubChem CID 20989536) has the molecular formula C15H12Cl2O2S and a molecular weight of 327.23 g/mol. Its IUPAC name is 2-[4-[(2,5-dichlorophenyl)sulfanylmethyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2,5-dichlorophenyl)sulfanylmethyl]phenyl]acetic acid
PubChem CID20989536
Molecular FormulaC15H12Cl2O2S
Molecular Weight327.23 g/mol
Exact Mass325.99
IUPAC Name2-[4-[(2,5-dichlorophenyl)sulfanylmethyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CSc2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C15H12Cl2O2S/c16-12-5-6-13(17)14(8-12)20-9-11-3-1-10(2-4-11)7-15(18)19/h1-6,8H,7,9H2,(H,18,19)
InChIKeyOYDIJDFJYNSMMC-UHFFFAOYSA-N
XLogP4.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.23
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[(5-amino-2-chlorophenyl)sulfanylmethyl]phenyl]acetic acid
CID 105345252
2-(4-chlorophenyl)-N'-[2-(2,5-dichlorophenyl)sulfanylacetyl]acetohydrazide
CID 7969708
N-cyclopropyl-4-[(2,5-dichlorophenyl)sulfanylmethyl]benzamide
CID 8623361
3-[(2,5-dichlorophenyl)sulfanylmethyl]thiophene-2-carboxylic acid
CID 63639502
2-bromo-4-[(2,5-dichlorophenyl)sulfanylmethyl]-1-fluorobenzene
CID 55193000
4-[(2,5-dichlorophenyl)sulfanylmethyl]-N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]benzamide
CID 8756892
2-[4-[(2,5-dichlorophenoxy)methyl]phenyl]acetic acid
CID 22684497
2-[4-[[(1S)-1-(2,5-dichlorophenyl)ethyl]carbamoyl]phenyl]acetic acid
CID 166399623
4-[(2,4-dichlorophenyl)sulfanylmethyl]benzenesulfinic acid
CID 118861555
2-[4-[(2-amino-5-fluorophenyl)sulfanylmethyl]phenyl]acetic acid
CID 105345258
4-[(2-amino-5-chlorophenyl)sulfanylmethyl]benzamide
CID 79528043
2-[4-[(2,4-dichlorophenyl)methylsulfinyl]phenyl]acetic acid
CID 64929177

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,5-dichlorophenyl)sulfanylmethyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(2,5-dichlorophenyl)sulfanylmethyl]phenyl]acetic acid (CID 20989536) is 2-[4-[(2,5-dichlorophenyl)sulfanylmethyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(2,5-dichlorophenyl)sulfanylmethyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(2,5-dichlorophenyl)sulfanylmethyl]phenyl]acetic acid is O=C(O)Cc1ccc(CSc2cc(Cl)ccc2Cl)cc1.
What is the InChIKey of 2-[4-[(2,5-dichlorophenyl)sulfanylmethyl]phenyl]acetic acid?
The InChIKey is OYDIJDFJYNSMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2O2S/c16-12-5-6-13(17)14(8-12)20-9-11-3-1-10(2-4-11)7-15(18)19/h1-6,8H,7,9H2,(H,18,19).
What are the key properties of 2-[4-[(2,5-dichlorophenyl)sulfanylmethyl]phenyl]acetic acid?
2-[4-[(2,5-dichlorophenyl)sulfanylmethyl]phenyl]acetic acid has a molecular weight of 327.23 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,5-dichlorophenyl)sulfanylmethyl]phenyl]acetic acid is sourced from PubChem (CID 20989536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).