3-[2-carboxyethylsulfanyl-[2-(6-phenylhexoxy)phenyl]methyl]sulfanylpropanoic acid

C25H32O5S2 — CID 14835275

IUPAC3-[2-carboxyethylsulfanyl-[2-(6-phenylhexoxy)phenyl]methyl]sulfanylpropanoic acid
SMILESO=C(O)CCSC(SCCC(=O)O)c1ccccc1OCCCCCCc1ccccc1
InChIInChI=1S/C25H32O5S2/c26-23(27)15-18-31-25(32-19-16-24(28)29)21-13-7-8-14-22(21)30-17-9-2-1-4-10-20-11-5-3-6-12-20/h3,5-8,11-14,25H,1-2,4,9-10,15-19H2,(H,26,27)(H,28,29)
InChIKeyGUJYESGGXFTPEY-UHFFFAOYSA-N
MW476.66 g/mol
LogP6.28
Rot. Bonds17

About 3-[2-carboxyethylsulfanyl-[2-(6-phenylhexoxy)phenyl]methyl]sulfanylpropanoic acid

3-[2-carboxyethylsulfanyl-[2-(6-phenylhexoxy)phenyl]methyl]sulfanylpropanoic acid (PubChem CID 14835275) has the molecular formula C25H32O5S2 and a molecular weight of 476.66 g/mol. Its IUPAC name is 3-[2-carboxyethylsulfanyl-[2-(6-phenylhexoxy)phenyl]methyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[2-carboxyethylsulfanyl-[2-(6-phenylhexoxy)phenyl]methyl]sulfanylpropanoic acid
PubChem CID14835275
Molecular FormulaC25H32O5S2
Molecular Weight476.66 g/mol
Exact Mass476.17
IUPAC Name3-[2-carboxyethylsulfanyl-[2-(6-phenylhexoxy)phenyl]methyl]sulfanylpropanoic acid
SMILESO=C(O)CCSC(SCCC(=O)O)c1ccccc1OCCCCCCc1ccccc1
InChIInChI=1S/C25H32O5S2/c26-23(27)15-18-31-25(32-19-16-24(28)29)21-13-7-8-14-22(21)30-17-9-2-1-4-10-20-11-5-3-6-12-20/h3,5-8,11-14,25H,1-2,4,9-10,15-19H2,(H,26,27)(H,28,29)
InChIKeyGUJYESGGXFTPEY-UHFFFAOYSA-N
XLogP6.28
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.66
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-carboxyethylsulfanyl-[2-(6-phenylhexoxy)phenyl]methyl]sulfanylpropanoic acid?
The IUPAC name of 3-[2-carboxyethylsulfanyl-[2-(6-phenylhexoxy)phenyl]methyl]sulfanylpropanoic acid (CID 14835275) is 3-[2-carboxyethylsulfanyl-[2-(6-phenylhexoxy)phenyl]methyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[2-carboxyethylsulfanyl-[2-(6-phenylhexoxy)phenyl]methyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[2-carboxyethylsulfanyl-[2-(6-phenylhexoxy)phenyl]methyl]sulfanylpropanoic acid is O=C(O)CCSC(SCCC(=O)O)c1ccccc1OCCCCCCc1ccccc1.
What is the InChIKey of 3-[2-carboxyethylsulfanyl-[2-(6-phenylhexoxy)phenyl]methyl]sulfanylpropanoic acid?
The InChIKey is GUJYESGGXFTPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O5S2/c26-23(27)15-18-31-25(32-19-16-24(28)29)21-13-7-8-14-22(21)30-17-9-2-1-4-10-20-11-5-3-6-12-20/h3,5-8,11-14,25H,1-2,4,9-10,15-19H2,(H,26,27)(H,28,29).
What are the key properties of 3-[2-carboxyethylsulfanyl-[2-(6-phenylhexoxy)phenyl]methyl]sulfanylpropanoic acid?
3-[2-carboxyethylsulfanyl-[2-(6-phenylhexoxy)phenyl]methyl]sulfanylpropanoic acid has a molecular weight of 476.66 g/mol, XLogP of 6.28, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-carboxyethylsulfanyl-[2-(6-phenylhexoxy)phenyl]methyl]sulfanylpropanoic acid is sourced from PubChem (CID 14835275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).