2-[carboxymethylsulfanyl-(2-dodecylphenyl)methyl]sulfanylacetic acid

C23H36O4S2 — CID 14097591

IUPAC2-[carboxymethylsulfanyl-(2-dodecylphenyl)methyl]sulfanylacetic acid
SMILESCCCCCCCCCCCCc1ccccc1C(SCC(=O)O)SCC(=O)O
InChIInChI=1S/C23H36O4S2/c1-2-3-4-5-6-7-8-9-10-11-14-19-15-12-13-16-20(19)23(28-17-21(24)25)29-18-22(26)27/h12-13,15-16,23H,2-11,14,17-18H2,1H3,(H,24,25)(H,26,27)
InChIKeyWWQFMCKPIBAFRI-UHFFFAOYSA-N
MW440.67 g/mol
LogP6.78
Rot. Bonds18

About 2-[carboxymethylsulfanyl-(2-dodecylphenyl)methyl]sulfanylacetic acid

2-[carboxymethylsulfanyl-(2-dodecylphenyl)methyl]sulfanylacetic acid (PubChem CID 14097591) has the molecular formula C23H36O4S2 and a molecular weight of 440.67 g/mol. Its IUPAC name is 2-[carboxymethylsulfanyl-(2-dodecylphenyl)methyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[carboxymethylsulfanyl-(2-dodecylphenyl)methyl]sulfanylacetic acid
PubChem CID14097591
Molecular FormulaC23H36O4S2
Molecular Weight440.67 g/mol
Exact Mass440.21
IUPAC Name2-[carboxymethylsulfanyl-(2-dodecylphenyl)methyl]sulfanylacetic acid
SMILESCCCCCCCCCCCCc1ccccc1C(SCC(=O)O)SCC(=O)O
InChIInChI=1S/C23H36O4S2/c1-2-3-4-5-6-7-8-9-10-11-14-19-15-12-13-16-20(19)23(28-17-21(24)25)29-18-22(26)27/h12-13,15-16,23H,2-11,14,17-18H2,1H3,(H,24,25)(H,26,27)
InChIKeyWWQFMCKPIBAFRI-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 2-[carboxymethylsulfanyl-(2-dodecylphenyl)methyl]sulfanylacetic acid?
The IUPAC name of 2-[carboxymethylsulfanyl-(2-dodecylphenyl)methyl]sulfanylacetic acid (CID 14097591) is 2-[carboxymethylsulfanyl-(2-dodecylphenyl)methyl]sulfanylacetic acid.
What is the SMILES notation for 2-[carboxymethylsulfanyl-(2-dodecylphenyl)methyl]sulfanylacetic acid?
The canonical SMILES for 2-[carboxymethylsulfanyl-(2-dodecylphenyl)methyl]sulfanylacetic acid is CCCCCCCCCCCCc1ccccc1C(SCC(=O)O)SCC(=O)O.
What is the InChIKey of 2-[carboxymethylsulfanyl-(2-dodecylphenyl)methyl]sulfanylacetic acid?
The InChIKey is WWQFMCKPIBAFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O4S2/c1-2-3-4-5-6-7-8-9-10-11-14-19-15-12-13-16-20(19)23(28-17-21(24)25)29-18-22(26)27/h12-13,15-16,23H,2-11,14,17-18H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 2-[carboxymethylsulfanyl-(2-dodecylphenyl)methyl]sulfanylacetic acid?
2-[carboxymethylsulfanyl-(2-dodecylphenyl)methyl]sulfanylacetic 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 2-[carboxymethylsulfanyl-(2-dodecylphenyl)methyl]sulfanylacetic acid is sourced from PubChem (CID 14097591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).