2-[2-methyl-4-[2-(2,4,5-trichlorophenoxy)ethylsulfanyl]phenoxy]acetic acid

C17H15Cl3O4S — CID 22504737

IUPAC2-[2-methyl-4-[2-(2,4,5-trichlorophenoxy)ethylsulfanyl]phenoxy]acetic acid
SMILESCc1cc(SCCOc2cc(Cl)c(Cl)cc2Cl)ccc1OCC(=O)O
InChIInChI=1S/C17H15Cl3O4S/c1-10-6-11(2-3-15(10)24-9-17(21)22)25-5-4-23-16-8-13(19)12(18)7-14(16)20/h2-3,6-8H,4-5,9H2,1H3,(H,21,22)
InChIKeyLCOITYTXAJPDMB-UHFFFAOYSA-N
MW421.73 g/mol
LogP5.59
Rot. Bonds8

About 2-[2-methyl-4-[2-(2,4,5-trichlorophenoxy)ethylsulfanyl]phenoxy]acetic acid

2-[2-methyl-4-[2-(2,4,5-trichlorophenoxy)ethylsulfanyl]phenoxy]acetic acid (PubChem CID 22504737) has the molecular formula C17H15Cl3O4S and a molecular weight of 421.73 g/mol. Its IUPAC name is 2-[2-methyl-4-[2-(2,4,5-trichlorophenoxy)ethylsulfanyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[2-(2,4,5-trichlorophenoxy)ethylsulfanyl]phenoxy]acetic acid
PubChem CID22504737
Molecular FormulaC17H15Cl3O4S
Molecular Weight421.73 g/mol
Exact Mass419.98
IUPAC Name2-[2-methyl-4-[2-(2,4,5-trichlorophenoxy)ethylsulfanyl]phenoxy]acetic acid
SMILESCc1cc(SCCOc2cc(Cl)c(Cl)cc2Cl)ccc1OCC(=O)O
InChIInChI=1S/C17H15Cl3O4S/c1-10-6-11(2-3-15(10)24-9-17(21)22)25-5-4-23-16-8-13(19)12(18)7-14(16)20/h2-3,6-8H,4-5,9H2,1H3,(H,21,22)
InChIKeyLCOITYTXAJPDMB-UHFFFAOYSA-N
XLogP5.59
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.73
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-methoxy-2-methylphenoxy]acetic acid
CID 22504785
2-(4-but-2-enylsulfanyl-2-methylphenoxy)acetic acid
CID 141066377
4-(4-chloro-2-methylphenoxy)butanoic acid;2-(2,4-dichlorophenoxy)acetic acid
CID 67853868
2-[4-[3-(2-chlorophenyl)-3-phenylprop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
CID 68574914
4-(2,4-dichlorophenoxy)butanoic acid;2-(2,4,5-trichlorophenoxy)acetic acid
CID 70569666
2-[4-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-2-methylphenoxy]acetic acid
CID 22504761
2-[2-methyl-4-[2-[(E)-1-(4-phenylphenyl)propylideneamino]oxyethylsulfanyl]phenoxy]acetic acid
CID 87833830
2-[4-[[4-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 22280076
4-[2-(4-chloro-2-methylphenoxy)ethylsulfanyl]aniline
CID 39403149
2-(5-chloro-2-methyl-4-thiocyanatophenoxy)acetic acid
CID 22280060
2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetic acid
CID 782909
2-[4-[(4,6-dibromo-2-pyridinyl)sulfanyl]-2-methylphenoxy]acetic acid
CID 87440555

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[2-(2,4,5-trichlorophenoxy)ethylsulfanyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[2-(2,4,5-trichlorophenoxy)ethylsulfanyl]phenoxy]acetic acid (CID 22504737) is 2-[2-methyl-4-[2-(2,4,5-trichlorophenoxy)ethylsulfanyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[2-(2,4,5-trichlorophenoxy)ethylsulfanyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[2-(2,4,5-trichlorophenoxy)ethylsulfanyl]phenoxy]acetic acid is Cc1cc(SCCOc2cc(Cl)c(Cl)cc2Cl)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-methyl-4-[2-(2,4,5-trichlorophenoxy)ethylsulfanyl]phenoxy]acetic acid?
The InChIKey is LCOITYTXAJPDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl3O4S/c1-10-6-11(2-3-15(10)24-9-17(21)22)25-5-4-23-16-8-13(19)12(18)7-14(16)20/h2-3,6-8H,4-5,9H2,1H3,(H,21,22).
What are the key properties of 2-[2-methyl-4-[2-(2,4,5-trichlorophenoxy)ethylsulfanyl]phenoxy]acetic acid?
2-[2-methyl-4-[2-(2,4,5-trichlorophenoxy)ethylsulfanyl]phenoxy]acetic acid has a molecular weight of 421.73 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[2-(2,4,5-trichlorophenoxy)ethylsulfanyl]phenoxy]acetic acid is sourced from PubChem (CID 22504737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).