3-[2-carboxyethylsulfanyl-(2-decylphenyl)methyl]sulfanylpropanoic acid

C23H36O4S2 — CID 14097573

IUPAC3-[2-carboxyethylsulfanyl-(2-decylphenyl)methyl]sulfanylpropanoic acid
SMILESCCCCCCCCCCc1ccccc1C(SCCC(=O)O)SCCC(=O)O
InChIInChI=1S/C23H36O4S2/c1-2-3-4-5-6-7-8-9-12-19-13-10-11-14-20(19)23(28-17-15-21(24)25)29-18-16-22(26)27/h10-11,13-14,23H,2-9,12,15-18H2,1H3,(H,24,25)(H,26,27)
InChIKeyIQQMOAWDVLGISG-UHFFFAOYSA-N
MW440.67 g/mol
LogP6.78
Rot. Bonds18

About 3-[2-carboxyethylsulfanyl-(2-decylphenyl)methyl]sulfanylpropanoic acid

3-[2-carboxyethylsulfanyl-(2-decylphenyl)methyl]sulfanylpropanoic acid (PubChem CID 14097573) has the molecular formula C23H36O4S2 and a molecular weight of 440.67 g/mol. Its IUPAC name is 3-[2-carboxyethylsulfanyl-(2-decylphenyl)methyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[2-carboxyethylsulfanyl-(2-decylphenyl)methyl]sulfanylpropanoic acid
PubChem CID14097573
Molecular FormulaC23H36O4S2
Molecular Weight440.67 g/mol
Exact Mass440.21
IUPAC Name3-[2-carboxyethylsulfanyl-(2-decylphenyl)methyl]sulfanylpropanoic acid
SMILESCCCCCCCCCCc1ccccc1C(SCCC(=O)O)SCCC(=O)O
InChIInChI=1S/C23H36O4S2/c1-2-3-4-5-6-7-8-9-12-19-13-10-11-14-20(19)23(28-17-15-21(24)25)29-18-16-22(26)27/h10-11,13-14,23H,2-9,12,15-18H2,1H3,(H,24,25)(H,26,27)
InChIKeyIQQMOAWDVLGISG-UHFFFAOYSA-N
XLogP6.78
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.67
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-decylphenyl)methyl]sulfanylpropanoic acid?
The IUPAC name of 3-[2-carboxyethylsulfanyl-(2-decylphenyl)methyl]sulfanylpropanoic acid (CID 14097573) is 3-[2-carboxyethylsulfanyl-(2-decylphenyl)methyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[2-carboxyethylsulfanyl-(2-decylphenyl)methyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[2-carboxyethylsulfanyl-(2-decylphenyl)methyl]sulfanylpropanoic acid is CCCCCCCCCCc1ccccc1C(SCCC(=O)O)SCCC(=O)O.
What is the InChIKey of 3-[2-carboxyethylsulfanyl-(2-decylphenyl)methyl]sulfanylpropanoic acid?
The InChIKey is IQQMOAWDVLGISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O4S2/c1-2-3-4-5-6-7-8-9-12-19-13-10-11-14-20(19)23(28-17-15-21(24)25)29-18-16-22(26)27/h10-11,13-14,23H,2-9,12,15-18H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 3-[2-carboxyethylsulfanyl-(2-decylphenyl)methyl]sulfanylpropanoic acid?
3-[2-carboxyethylsulfanyl-(2-decylphenyl)methyl]sulfanylpropanoic acid has a molecular weight of 440.67 g/mol, XLogP of 6.78, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-carboxyethylsulfanyl-(2-decylphenyl)methyl]sulfanylpropanoic acid is sourced from PubChem (CID 14097573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).