2-[3,5-bis(2-phenylethoxy)phenyl]sulfanylhexanoic acid

C28H32O4S — CID 53363130

IUPAC2-[3,5-bis(2-phenylethoxy)phenyl]sulfanylhexanoic acid
SMILESCCCCC(Sc1cc(OCCc2ccccc2)cc(OCCc2ccccc2)c1)C(=O)O
InChIInChI=1S/C28H32O4S/c1-2-3-14-27(28(29)30)33-26-20-24(31-17-15-22-10-6-4-7-11-22)19-25(21-26)32-18-16-23-12-8-5-9-13-23/h4-13,19-21,27H,2-3,14-18H2,1H3,(H,29,30)
InChIKeyYPUJBYXOCXRKCD-UHFFFAOYSA-N
MW464.63 g/mol
LogP6.67
Rot. Bonds14

About 2-[3,5-bis(2-phenylethoxy)phenyl]sulfanylhexanoic acid

2-[3,5-bis(2-phenylethoxy)phenyl]sulfanylhexanoic acid (PubChem CID 53363130) has the molecular formula C28H32O4S and a molecular weight of 464.63 g/mol. Its IUPAC name is 2-[3,5-bis(2-phenylethoxy)phenyl]sulfanylhexanoic acid.

Molecular Properties

Compound Name2-[3,5-bis(2-phenylethoxy)phenyl]sulfanylhexanoic acid
PubChem CID53363130
Molecular FormulaC28H32O4S
Molecular Weight464.63 g/mol
Exact Mass464.20
IUPAC Name2-[3,5-bis(2-phenylethoxy)phenyl]sulfanylhexanoic acid
SMILESCCCCC(Sc1cc(OCCc2ccccc2)cc(OCCc2ccccc2)c1)C(=O)O
InChIInChI=1S/C28H32O4S/c1-2-3-14-27(28(29)30)33-26-20-24(31-17-15-22-10-6-4-7-11-22)19-25(21-26)32-18-16-23-12-8-5-9-13-23/h4-13,19-21,27H,2-3,14-18H2,1H3,(H,29,30)
InChIKeyYPUJBYXOCXRKCD-UHFFFAOYSA-N
XLogP6.67
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.63
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3,5-bis(2-phenylethoxy)phenyl]sulfanylhexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(2-phenylethoxy)phenyl]sulfanylhexanoic acid?
The IUPAC name of 2-[3,5-bis(2-phenylethoxy)phenyl]sulfanylhexanoic acid (CID 53363130) is 2-[3,5-bis(2-phenylethoxy)phenyl]sulfanylhexanoic acid.
What is the SMILES notation for 2-[3,5-bis(2-phenylethoxy)phenyl]sulfanylhexanoic acid?
The canonical SMILES for 2-[3,5-bis(2-phenylethoxy)phenyl]sulfanylhexanoic acid is CCCCC(Sc1cc(OCCc2ccccc2)cc(OCCc2ccccc2)c1)C(=O)O.
What is the InChIKey of 2-[3,5-bis(2-phenylethoxy)phenyl]sulfanylhexanoic acid?
The InChIKey is YPUJBYXOCXRKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O4S/c1-2-3-14-27(28(29)30)33-26-20-24(31-17-15-22-10-6-4-7-11-22)19-25(21-26)32-18-16-23-12-8-5-9-13-23/h4-13,19-21,27H,2-3,14-18H2,1H3,(H,29,30).
What are the key properties of 2-[3,5-bis(2-phenylethoxy)phenyl]sulfanylhexanoic acid?
2-[3,5-bis(2-phenylethoxy)phenyl]sulfanylhexanoic acid has a molecular weight of 464.63 g/mol, XLogP of 6.67, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(2-phenylethoxy)phenyl]sulfanylhexanoic acid is sourced from PubChem (CID 53363130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).