2-[4-[3-(3-propan-2-ylphenoxy)propoxy]phenyl]sulfanylhexanoic acid

C24H32O4S — CID 45270286

IUPAC2-[4-[3-(3-propan-2-ylphenoxy)propoxy]phenyl]sulfanylhexanoic acid
SMILESCCCCC(Sc1ccc(OCCCOc2cccc(C(C)C)c2)cc1)C(=O)O
InChIInChI=1S/C24H32O4S/c1-4-5-10-23(24(25)26)29-22-13-11-20(12-14-22)27-15-7-16-28-21-9-6-8-19(17-21)18(2)3/h6,8-9,11-14,17-18,23H,4-5,7,10,15-16H2,1-3H3,(H,25,26)
InChIKeyCUSRKEXXWGILRX-UHFFFAOYSA-N
MW416.58 g/mol
LogP6.39
Rot. Bonds13

About 2-[4-[3-(3-propan-2-ylphenoxy)propoxy]phenyl]sulfanylhexanoic acid

2-[4-[3-(3-propan-2-ylphenoxy)propoxy]phenyl]sulfanylhexanoic acid (PubChem CID 45270286) has the molecular formula C24H32O4S and a molecular weight of 416.58 g/mol. Its IUPAC name is 2-[4-[3-(3-propan-2-ylphenoxy)propoxy]phenyl]sulfanylhexanoic acid.

Molecular Properties

Compound Name2-[4-[3-(3-propan-2-ylphenoxy)propoxy]phenyl]sulfanylhexanoic acid
PubChem CID45270286
Molecular FormulaC24H32O4S
Molecular Weight416.58 g/mol
Exact Mass416.20
IUPAC Name2-[4-[3-(3-propan-2-ylphenoxy)propoxy]phenyl]sulfanylhexanoic acid
SMILESCCCCC(Sc1ccc(OCCCOc2cccc(C(C)C)c2)cc1)C(=O)O
InChIInChI=1S/C24H32O4S/c1-4-5-10-23(24(25)26)29-22-13-11-20(12-14-22)27-15-7-16-28-21-9-6-8-19(17-21)18(2)3/h6,8-9,11-14,17-18,23H,4-5,7,10,15-16H2,1-3H3,(H,25,26)
InChIKeyCUSRKEXXWGILRX-UHFFFAOYSA-N
XLogP6.39
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.58
LogP ≤ 56.39
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-(3-propan-2-ylphenoxy)propoxy]phenyl]sulfanylhexanoic acid?
The IUPAC name of 2-[4-[3-(3-propan-2-ylphenoxy)propoxy]phenyl]sulfanylhexanoic acid (CID 45270286) is 2-[4-[3-(3-propan-2-ylphenoxy)propoxy]phenyl]sulfanylhexanoic acid.
What is the SMILES notation for 2-[4-[3-(3-propan-2-ylphenoxy)propoxy]phenyl]sulfanylhexanoic acid?
The canonical SMILES for 2-[4-[3-(3-propan-2-ylphenoxy)propoxy]phenyl]sulfanylhexanoic acid is CCCCC(Sc1ccc(OCCCOc2cccc(C(C)C)c2)cc1)C(=O)O.
What is the InChIKey of 2-[4-[3-(3-propan-2-ylphenoxy)propoxy]phenyl]sulfanylhexanoic acid?
The InChIKey is CUSRKEXXWGILRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O4S/c1-4-5-10-23(24(25)26)29-22-13-11-20(12-14-22)27-15-7-16-28-21-9-6-8-19(17-21)18(2)3/h6,8-9,11-14,17-18,23H,4-5,7,10,15-16H2,1-3H3,(H,25,26).
What are the key properties of 2-[4-[3-(3-propan-2-ylphenoxy)propoxy]phenyl]sulfanylhexanoic acid?
2-[4-[3-(3-propan-2-ylphenoxy)propoxy]phenyl]sulfanylhexanoic acid has a molecular weight of 416.58 g/mol, XLogP of 6.39, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(3-propan-2-ylphenoxy)propoxy]phenyl]sulfanylhexanoic acid is sourced from PubChem (CID 45270286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).