3-[2-carboxyethylsulfanyl-[2-(8-cyclohexyloctyl)phenyl]methyl]sulfanylpropanoic acid

C27H42O4S2 — CID 14097582

IUPAC3-[2-carboxyethylsulfanyl-[2-(8-cyclohexyloctyl)phenyl]methyl]sulfanylpropanoic acid
SMILESO=C(O)CCSC(SCCC(=O)O)c1ccccc1CCCCCCCCC1CCCCC1
InChIInChI=1S/C27H42O4S2/c28-25(29)18-20-32-27(33-21-19-26(30)31)24-17-11-10-16-23(24)15-9-4-2-1-3-6-12-22-13-7-5-8-14-22/h10-11,16-17,22,27H,1-9,12-15,18-21H2,(H,28,29)(H,30,31)
InChIKeyDDMDMDIPQGFBED-UHFFFAOYSA-N
MW494.76 g/mol
LogP7.95
Rot. Bonds18

About 3-[2-carboxyethylsulfanyl-[2-(8-cyclohexyloctyl)phenyl]methyl]sulfanylpropanoic acid

3-[2-carboxyethylsulfanyl-[2-(8-cyclohexyloctyl)phenyl]methyl]sulfanylpropanoic acid (PubChem CID 14097582) has the molecular formula C27H42O4S2 and a molecular weight of 494.76 g/mol. Its IUPAC name is 3-[2-carboxyethylsulfanyl-[2-(8-cyclohexyloctyl)phenyl]methyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[2-carboxyethylsulfanyl-[2-(8-cyclohexyloctyl)phenyl]methyl]sulfanylpropanoic acid
PubChem CID14097582
Molecular FormulaC27H42O4S2
Molecular Weight494.76 g/mol
Exact Mass494.25
IUPAC Name3-[2-carboxyethylsulfanyl-[2-(8-cyclohexyloctyl)phenyl]methyl]sulfanylpropanoic acid
SMILESO=C(O)CCSC(SCCC(=O)O)c1ccccc1CCCCCCCCC1CCCCC1
InChIInChI=1S/C27H42O4S2/c28-25(29)18-20-32-27(33-21-19-26(30)31)24-17-11-10-16-23(24)15-9-4-2-1-3-6-12-22-13-7-5-8-14-22/h10-11,16-17,22,27H,1-9,12-15,18-21H2,(H,28,29)(H,30,31)
InChIKeyDDMDMDIPQGFBED-UHFFFAOYSA-N
XLogP7.95
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.76
LogP ≤ 57.95
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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Related Compounds

3-[(Triphenylmethyl)sulfanyl]propanoic acid
CID 262767
5-(2-Dodecylphenyl)-4,6-dithianonanedioic acid
CID 126144
Skf-102922
CID 126145
3-(2-Carboxy-ethylsulfanyl)-3-[2-(8-phenyl-octyl)-phenyl]-propionic acid
CID 9803418
Benzenepropanoic acid, beta-((2-carboxyethyl)thio)-2-(8-phenyloctyl)-, (betaS)-
CID 9868007
3-[2-Carboxyethylsulfanyl-[2-(12,12,12-trifluorododecyl)phenyl]methyl]sulfanylpropanoic acid
CID 14097581
3-[2-carboxyethylsulfanyl-[2-[(E)-dodec-1-enyl]phenyl]methyl]sulfanylpropanoic acid
CID 14097583
3-[2-Carboxyethylsulfanyl-(2-dodec-11-ynylphenyl)methyl]sulfanylpropanoic acid
CID 14097584
3-[2-Carboxyethylsulfanyl-[2-(8-phenyloctyl)-5-(trifluoromethyl)phenyl]methyl]sulfanylpropanoic acid
CID 14097590
2-[Carboxymethylsulfanyl-(2-dodecylphenyl)methyl]sulfanylacetic acid
CID 14097591
3-[2-Carboxyethylsulfanyl-(2-undecylsulfanylphenyl)methyl]sulfanylpropanoic acid
CID 14835274
3-[2-Carboxyethylsulfanyl-[3-(8-phenyloctyl)phenyl]methyl]sulfanylpropanoic acid
CID 44281989

Frequently Asked Questions

What is the IUPAC name of 3-[2-carboxyethylsulfanyl-[2-(8-cyclohexyloctyl)phenyl]methyl]sulfanylpropanoic acid?
The IUPAC name of 3-[2-carboxyethylsulfanyl-[2-(8-cyclohexyloctyl)phenyl]methyl]sulfanylpropanoic acid (CID 14097582) is 3-[2-carboxyethylsulfanyl-[2-(8-cyclohexyloctyl)phenyl]methyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[2-carboxyethylsulfanyl-[2-(8-cyclohexyloctyl)phenyl]methyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[2-carboxyethylsulfanyl-[2-(8-cyclohexyloctyl)phenyl]methyl]sulfanylpropanoic acid is O=C(O)CCSC(SCCC(=O)O)c1ccccc1CCCCCCCCC1CCCCC1.
What is the InChIKey of 3-[2-carboxyethylsulfanyl-[2-(8-cyclohexyloctyl)phenyl]methyl]sulfanylpropanoic acid?
The InChIKey is DDMDMDIPQGFBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O4S2/c28-25(29)18-20-32-27(33-21-19-26(30)31)24-17-11-10-16-23(24)15-9-4-2-1-3-6-12-22-13-7-5-8-14-22/h10-11,16-17,22,27H,1-9,12-15,18-21H2,(H,28,29)(H,30,31).
What are the key properties of 3-[2-carboxyethylsulfanyl-[2-(8-cyclohexyloctyl)phenyl]methyl]sulfanylpropanoic acid?
3-[2-carboxyethylsulfanyl-[2-(8-cyclohexyloctyl)phenyl]methyl]sulfanylpropanoic acid has a molecular weight of 494.76 g/mol, XLogP of 7.95, 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-(8-cyclohexyloctyl)phenyl]methyl]sulfanylpropanoic acid is sourced from PubChem (CID 14097582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).