4-[2-(4-chlorophenoxy)ethoxy]-2-(4-methylphenyl)sulfanylbutanoic acid

C19H21ClO4S — CID 19878732

IUPAC4-[2-(4-chlorophenoxy)ethoxy]-2-(4-methylphenyl)sulfanylbutanoic acid
SMILESCc1ccc(SC(CCOCCOc2ccc(Cl)cc2)C(=O)O)cc1
InChIInChI=1S/C19H21ClO4S/c1-14-2-8-17(9-3-14)25-18(19(21)22)10-11-23-12-13-24-16-6-4-15(20)5-7-16/h2-9,18H,10-13H2,1H3,(H,21,22)
InChIKeyBTLKXTLNWCPKOP-UHFFFAOYSA-N
MW380.89 g/mol
LogP4.68
Rot. Bonds10

About 4-[2-(4-chlorophenoxy)ethoxy]-2-(4-methylphenyl)sulfanylbutanoic acid

4-[2-(4-chlorophenoxy)ethoxy]-2-(4-methylphenyl)sulfanylbutanoic acid (PubChem CID 19878732) has the molecular formula C19H21ClO4S and a molecular weight of 380.89 g/mol. Its IUPAC name is 4-[2-(4-chlorophenoxy)ethoxy]-2-(4-methylphenyl)sulfanylbutanoic acid.

Molecular Properties

Compound Name4-[2-(4-chlorophenoxy)ethoxy]-2-(4-methylphenyl)sulfanylbutanoic acid
PubChem CID19878732
Molecular FormulaC19H21ClO4S
Molecular Weight380.89 g/mol
Exact Mass380.08
IUPAC Name4-[2-(4-chlorophenoxy)ethoxy]-2-(4-methylphenyl)sulfanylbutanoic acid
SMILESCc1ccc(SC(CCOCCOc2ccc(Cl)cc2)C(=O)O)cc1
InChIInChI=1S/C19H21ClO4S/c1-14-2-8-17(9-3-14)25-18(19(21)22)10-11-23-12-13-24-16-6-4-15(20)5-7-16/h2-9,18H,10-13H2,1H3,(H,21,22)
InChIKeyBTLKXTLNWCPKOP-UHFFFAOYSA-N
XLogP4.68
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.89
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-(4-fluorophenoxy)-2-(4-methylphenyl)sulfanylheptanoic acid
CID 19878707
4-[3-(4-chlorophenyl)prop-2-enoxy]-2-(4-methylphenyl)sulfanylbutanoic acid;4-[3-(4-chlorophenyl)prop-2-ynoxy]-2-(4-methylphenoxy)butanoic acid
CID 160876790
2-(4-methylphenyl)sulfanyl-4-[(E)-3-phenylprop-2-enoxy]butanoic acid
CID 67892310
6-(4-chlorophenoxy)-2-(4-methylphenoxy)hexanoic acid
CID 19878772
(2R)-2-(4-chlorophenyl)sulfanyl-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 99999523
8-(4-chlorophenoxy)-2-(4-methylphenoxy)octanoic acid
CID 19878843
1-methyl-4-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]benzene
CID 22218704
2-hydroxy-5-(4-methylphenoxy)pentanoic acid
CID 69033071
2-(4-chlorophenoxy)ethyl 4-methylbenzoate
CID 126608900
4-amino-2-(4-methoxyphenyl)sulfanylbutanoic acid
CID 64695649
3-amino-2-(4-methylphenyl)sulfanylpropanoic acid
CID 64695641
2-[3-(4-chlorophenoxy)propyl]propanedioic acid
CID 131842659

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenoxy)ethoxy]-2-(4-methylphenyl)sulfanylbutanoic acid?
The IUPAC name of 4-[2-(4-chlorophenoxy)ethoxy]-2-(4-methylphenyl)sulfanylbutanoic acid (CID 19878732) is 4-[2-(4-chlorophenoxy)ethoxy]-2-(4-methylphenyl)sulfanylbutanoic acid.
What is the SMILES notation for 4-[2-(4-chlorophenoxy)ethoxy]-2-(4-methylphenyl)sulfanylbutanoic acid?
The canonical SMILES for 4-[2-(4-chlorophenoxy)ethoxy]-2-(4-methylphenyl)sulfanylbutanoic acid is Cc1ccc(SC(CCOCCOc2ccc(Cl)cc2)C(=O)O)cc1.
What is the InChIKey of 4-[2-(4-chlorophenoxy)ethoxy]-2-(4-methylphenyl)sulfanylbutanoic acid?
The InChIKey is BTLKXTLNWCPKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClO4S/c1-14-2-8-17(9-3-14)25-18(19(21)22)10-11-23-12-13-24-16-6-4-15(20)5-7-16/h2-9,18H,10-13H2,1H3,(H,21,22).
What are the key properties of 4-[2-(4-chlorophenoxy)ethoxy]-2-(4-methylphenyl)sulfanylbutanoic acid?
4-[2-(4-chlorophenoxy)ethoxy]-2-(4-methylphenyl)sulfanylbutanoic acid has a molecular weight of 380.89 g/mol, XLogP of 4.68, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenoxy)ethoxy]-2-(4-methylphenyl)sulfanylbutanoic acid is sourced from PubChem (CID 19878732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).