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

C23H30O4S — CID 45273770

IUPAC2-[4-[3-(2,3-dimethylphenoxy)propoxy]phenyl]sulfanylhexanoic acid
SMILESCCCCC(Sc1ccc(OCCCOc2cccc(C)c2C)cc1)C(=O)O
InChIInChI=1S/C23H30O4S/c1-4-5-10-22(23(24)25)28-20-13-11-19(12-14-20)26-15-7-16-27-21-9-6-8-17(2)18(21)3/h6,8-9,11-14,22H,4-5,7,10,15-16H2,1-3H3,(H,24,25)
InChIKeySPSCEYHKPUTWNP-UHFFFAOYSA-N
MW402.56 g/mol
LogP5.89
Rot. Bonds12

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

2-[4-[3-(2,3-dimethylphenoxy)propoxy]phenyl]sulfanylhexanoic acid (PubChem CID 45273770) has the molecular formula C23H30O4S and a molecular weight of 402.56 g/mol. Its IUPAC name is 2-[4-[3-(2,3-dimethylphenoxy)propoxy]phenyl]sulfanylhexanoic acid.

Molecular Properties

Compound Name2-[4-[3-(2,3-dimethylphenoxy)propoxy]phenyl]sulfanylhexanoic acid
PubChem CID45273770
Molecular FormulaC23H30O4S
Molecular Weight402.56 g/mol
Exact Mass402.19
IUPAC Name2-[4-[3-(2,3-dimethylphenoxy)propoxy]phenyl]sulfanylhexanoic acid
SMILESCCCCC(Sc1ccc(OCCCOc2cccc(C)c2C)cc1)C(=O)O
InChIInChI=1S/C23H30O4S/c1-4-5-10-22(23(24)25)28-20-13-11-19(12-14-20)26-15-7-16-27-21-9-6-8-17(2)18(21)3/h6,8-9,11-14,22H,4-5,7,10,15-16H2,1-3H3,(H,24,25)
InChIKeySPSCEYHKPUTWNP-UHFFFAOYSA-N
XLogP5.89
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.56
LogP ≤ 55.89
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]sulfanylhexanoic acid?
The IUPAC name of 2-[4-[3-(2,3-dimethylphenoxy)propoxy]phenyl]sulfanylhexanoic acid (CID 45273770) is 2-[4-[3-(2,3-dimethylphenoxy)propoxy]phenyl]sulfanylhexanoic acid.
What is the SMILES notation for 2-[4-[3-(2,3-dimethylphenoxy)propoxy]phenyl]sulfanylhexanoic acid?
The canonical SMILES for 2-[4-[3-(2,3-dimethylphenoxy)propoxy]phenyl]sulfanylhexanoic acid is CCCCC(Sc1ccc(OCCCOc2cccc(C)c2C)cc1)C(=O)O.
What is the InChIKey of 2-[4-[3-(2,3-dimethylphenoxy)propoxy]phenyl]sulfanylhexanoic acid?
The InChIKey is SPSCEYHKPUTWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O4S/c1-4-5-10-22(23(24)25)28-20-13-11-19(12-14-20)26-15-7-16-27-21-9-6-8-17(2)18(21)3/h6,8-9,11-14,22H,4-5,7,10,15-16H2,1-3H3,(H,24,25).
What are the key properties of 2-[4-[3-(2,3-dimethylphenoxy)propoxy]phenyl]sulfanylhexanoic acid?
2-[4-[3-(2,3-dimethylphenoxy)propoxy]phenyl]sulfanylhexanoic acid has a molecular weight of 402.56 g/mol, XLogP of 5.89, 12 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]sulfanylhexanoic acid is sourced from PubChem (CID 45273770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).