2-[4-[3-(2,3-dimethylphenoxy)propoxy]phenyl]sulfanylacetic acid

C19H22O4S — CID 45273780

IUPAC2-[4-[3-(2,3-dimethylphenoxy)propoxy]phenyl]sulfanylacetic acid
SMILESCc1cccc(OCCCOc2ccc(SCC(=O)O)cc2)c1C
InChIInChI=1S/C19H22O4S/c1-14-5-3-6-18(15(14)2)23-12-4-11-22-16-7-9-17(10-8-16)24-13-19(20)21/h3,5-10H,4,11-13H2,1-2H3,(H,20,21)
InChIKeyJEALQGSCFFCFEN-UHFFFAOYSA-N
MW346.45 g/mol
LogP4.33
Rot. Bonds9

About 2-[4-[3-(2,3-dimethylphenoxy)propoxy]phenyl]sulfanylacetic acid

2-[4-[3-(2,3-dimethylphenoxy)propoxy]phenyl]sulfanylacetic acid (PubChem CID 45273780) has the molecular formula C19H22O4S and a molecular weight of 346.45 g/mol. Its IUPAC name is 2-[4-[3-(2,3-dimethylphenoxy)propoxy]phenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-[3-(2,3-dimethylphenoxy)propoxy]phenyl]sulfanylacetic acid
PubChem CID45273780
Molecular FormulaC19H22O4S
Molecular Weight346.45 g/mol
Exact Mass346.12
IUPAC Name2-[4-[3-(2,3-dimethylphenoxy)propoxy]phenyl]sulfanylacetic acid
SMILESCc1cccc(OCCCOc2ccc(SCC(=O)O)cc2)c1C
InChIInChI=1S/C19H22O4S/c1-14-5-3-6-18(15(14)2)23-12-4-11-22-16-7-9-17(10-8-16)24-13-19(20)21/h3,5-10H,4,11-13H2,1-2H3,(H,20,21)
InChIKeyJEALQGSCFFCFEN-UHFFFAOYSA-N
XLogP4.33
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 54.33
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2,3-dimethylphenoxy)propoxy]phenyl]sulfanylacetic acid?
The IUPAC name of 2-[4-[3-(2,3-dimethylphenoxy)propoxy]phenyl]sulfanylacetic acid (CID 45273780) is 2-[4-[3-(2,3-dimethylphenoxy)propoxy]phenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-[3-(2,3-dimethylphenoxy)propoxy]phenyl]sulfanylacetic acid?
The canonical SMILES for 2-[4-[3-(2,3-dimethylphenoxy)propoxy]phenyl]sulfanylacetic acid is Cc1cccc(OCCCOc2ccc(SCC(=O)O)cc2)c1C.
What is the InChIKey of 2-[4-[3-(2,3-dimethylphenoxy)propoxy]phenyl]sulfanylacetic acid?
The InChIKey is JEALQGSCFFCFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O4S/c1-14-5-3-6-18(15(14)2)23-12-4-11-22-16-7-9-17(10-8-16)24-13-19(20)21/h3,5-10H,4,11-13H2,1-2H3,(H,20,21).
What are the key properties of 2-[4-[3-(2,3-dimethylphenoxy)propoxy]phenyl]sulfanylacetic acid?
2-[4-[3-(2,3-dimethylphenoxy)propoxy]phenyl]sulfanylacetic acid has a molecular weight of 346.45 g/mol, XLogP of 4.33, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2,3-dimethylphenoxy)propoxy]phenyl]sulfanylacetic acid is sourced from PubChem (CID 45273780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).