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

C21H32O4S2 — CID 14097574

IUPAC3-[2-carboxyethylsulfanyl-(2-octylphenyl)methyl]sulfanylpropanoic acid
SMILESCCCCCCCCc1ccccc1C(SCCC(=O)O)SCCC(=O)O
InChIInChI=1S/C21H32O4S2/c1-2-3-4-5-6-7-10-17-11-8-9-12-18(17)21(26-15-13-19(22)23)27-16-14-20(24)25/h8-9,11-12,21H,2-7,10,13-16H2,1H3,(H,22,23)(H,24,25)
InChIKeyFDEILESHCBSGDV-UHFFFAOYSA-N
MW412.62 g/mol
LogP6.00
Rot. Bonds16

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

3-[2-carboxyethylsulfanyl-(2-octylphenyl)methyl]sulfanylpropanoic acid (PubChem CID 14097574) has the molecular formula C21H32O4S2 and a molecular weight of 412.62 g/mol. Its IUPAC name is 3-[2-carboxyethylsulfanyl-(2-octylphenyl)methyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[2-carboxyethylsulfanyl-(2-octylphenyl)methyl]sulfanylpropanoic acid
PubChem CID14097574
Molecular FormulaC21H32O4S2
Molecular Weight412.62 g/mol
Exact Mass412.17
IUPAC Name3-[2-carboxyethylsulfanyl-(2-octylphenyl)methyl]sulfanylpropanoic acid
SMILESCCCCCCCCc1ccccc1C(SCCC(=O)O)SCCC(=O)O
InChIInChI=1S/C21H32O4S2/c1-2-3-4-5-6-7-10-17-11-8-9-12-18(17)21(26-15-13-19(22)23)27-16-14-20(24)25/h8-9,11-12,21H,2-7,10,13-16H2,1H3,(H,22,23)(H,24,25)
InChIKeyFDEILESHCBSGDV-UHFFFAOYSA-N
XLogP6.00
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.62
LogP ≤ 56.00
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-octylphenyl)methyl]sulfanylpropanoic acid?
The IUPAC name of 3-[2-carboxyethylsulfanyl-(2-octylphenyl)methyl]sulfanylpropanoic acid (CID 14097574) is 3-[2-carboxyethylsulfanyl-(2-octylphenyl)methyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[2-carboxyethylsulfanyl-(2-octylphenyl)methyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[2-carboxyethylsulfanyl-(2-octylphenyl)methyl]sulfanylpropanoic acid is CCCCCCCCc1ccccc1C(SCCC(=O)O)SCCC(=O)O.
What is the InChIKey of 3-[2-carboxyethylsulfanyl-(2-octylphenyl)methyl]sulfanylpropanoic acid?
The InChIKey is FDEILESHCBSGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O4S2/c1-2-3-4-5-6-7-10-17-11-8-9-12-18(17)21(26-15-13-19(22)23)27-16-14-20(24)25/h8-9,11-12,21H,2-7,10,13-16H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 3-[2-carboxyethylsulfanyl-(2-octylphenyl)methyl]sulfanylpropanoic acid?
3-[2-carboxyethylsulfanyl-(2-octylphenyl)methyl]sulfanylpropanoic acid has a molecular weight of 412.62 g/mol, XLogP of 6.00, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-carboxyethylsulfanyl-(2-octylphenyl)methyl]sulfanylpropanoic acid is sourced from PubChem (CID 14097574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).