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

C24H32O4S — CID 45267726

IUPAC2-[4-[3-(2-propan-2-ylphenoxy)propoxy]phenyl]sulfanylhexanoic acid
SMILESCCCCC(Sc1ccc(OCCCOc2ccccc2C(C)C)cc1)C(=O)O
InChIInChI=1S/C24H32O4S/c1-4-5-11-23(24(25)26)29-20-14-12-19(13-15-20)27-16-8-17-28-22-10-7-6-9-21(22)18(2)3/h6-7,9-10,12-15,18,23H,4-5,8,11,16-17H2,1-3H3,(H,25,26)
InChIKeyITNPHPQZKZCHCC-UHFFFAOYSA-N
MW416.58 g/mol
LogP6.39
Rot. Bonds13

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

2-[4-[3-(2-propan-2-ylphenoxy)propoxy]phenyl]sulfanylhexanoic acid (PubChem CID 45267726) has the molecular formula C24H32O4S and a molecular weight of 416.58 g/mol. Its IUPAC name is 2-[4-[3-(2-propan-2-ylphenoxy)propoxy]phenyl]sulfanylhexanoic acid.

Molecular Properties

Compound Name2-[4-[3-(2-propan-2-ylphenoxy)propoxy]phenyl]sulfanylhexanoic acid
PubChem CID45267726
Molecular FormulaC24H32O4S
Molecular Weight416.58 g/mol
Exact Mass416.20
IUPAC Name2-[4-[3-(2-propan-2-ylphenoxy)propoxy]phenyl]sulfanylhexanoic acid
SMILESCCCCC(Sc1ccc(OCCCOc2ccccc2C(C)C)cc1)C(=O)O
InChIInChI=1S/C24H32O4S/c1-4-5-11-23(24(25)26)29-20-14-12-19(13-15-20)27-16-8-17-28-22-10-7-6-9-21(22)18(2)3/h6-7,9-10,12-15,18,23H,4-5,8,11,16-17H2,1-3H3,(H,25,26)
InChIKeyITNPHPQZKZCHCC-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-(2-propan-2-ylphenoxy)propoxy]phenyl]sulfanylhexanoic acid?
The IUPAC name of 2-[4-[3-(2-propan-2-ylphenoxy)propoxy]phenyl]sulfanylhexanoic acid (CID 45267726) is 2-[4-[3-(2-propan-2-ylphenoxy)propoxy]phenyl]sulfanylhexanoic acid.
What is the SMILES notation for 2-[4-[3-(2-propan-2-ylphenoxy)propoxy]phenyl]sulfanylhexanoic acid?
The canonical SMILES for 2-[4-[3-(2-propan-2-ylphenoxy)propoxy]phenyl]sulfanylhexanoic acid is CCCCC(Sc1ccc(OCCCOc2ccccc2C(C)C)cc1)C(=O)O.
What is the InChIKey of 2-[4-[3-(2-propan-2-ylphenoxy)propoxy]phenyl]sulfanylhexanoic acid?
The InChIKey is ITNPHPQZKZCHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O4S/c1-4-5-11-23(24(25)26)29-20-14-12-19(13-15-20)27-16-8-17-28-22-10-7-6-9-21(22)18(2)3/h6-7,9-10,12-15,18,23H,4-5,8,11,16-17H2,1-3H3,(H,25,26).
What are the key properties of 2-[4-[3-(2-propan-2-ylphenoxy)propoxy]phenyl]sulfanylhexanoic acid?
2-[4-[3-(2-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-(2-propan-2-ylphenoxy)propoxy]phenyl]sulfanylhexanoic acid is sourced from PubChem (CID 45267726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).