2-[4-[[4-(carboxymethylsulfanyl)phenyl]disulfanyl]phenyl]sulfanylacetic acid

C16H14O4S4 — CID 54542120

IUPAC2-[4-[[4-(carboxymethylsulfanyl)phenyl]disulfanyl]phenyl]sulfanylacetic acid
SMILESO=C(O)CSc1ccc(SSc2ccc(SCC(=O)O)cc2)cc1
InChIInChI=1S/C16H14O4S4/c17-15(18)9-21-11-1-5-13(6-2-11)23-24-14-7-3-12(4-8-14)22-10-16(19)20/h1-8H,9-10H2,(H,17,18)(H,19,20)
InChIKeyZDYOKBPSEVTJKE-UHFFFAOYSA-N
MW398.55 g/mol
LogP4.84
Rot. Bonds9

About 2-[4-[[4-(carboxymethylsulfanyl)phenyl]disulfanyl]phenyl]sulfanylacetic acid

2-[4-[[4-(carboxymethylsulfanyl)phenyl]disulfanyl]phenyl]sulfanylacetic acid (PubChem CID 54542120) has the molecular formula C16H14O4S4 and a molecular weight of 398.55 g/mol. Its IUPAC name is 2-[4-[[4-(carboxymethylsulfanyl)phenyl]disulfanyl]phenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-[[4-(carboxymethylsulfanyl)phenyl]disulfanyl]phenyl]sulfanylacetic acid
PubChem CID54542120
Molecular FormulaC16H14O4S4
Molecular Weight398.55 g/mol
Exact Mass397.98
IUPAC Name2-[4-[[4-(carboxymethylsulfanyl)phenyl]disulfanyl]phenyl]sulfanylacetic acid
SMILESO=C(O)CSc1ccc(SSc2ccc(SCC(=O)O)cc2)cc1
InChIInChI=1S/C16H14O4S4/c17-15(18)9-21-11-1-5-13(6-2-11)23-24-14-7-3-12(4-8-14)22-10-16(19)20/h1-8H,9-10H2,(H,17,18)(H,19,20)
InChIKeyZDYOKBPSEVTJKE-UHFFFAOYSA-N
XLogP4.84
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

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2-(4-decylphenyl)sulfanylacetic acid
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2-[4-(2,2-dimethylbutanoylamino)phenyl]sulfanylacetic acid
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2-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]sulfanylacetic acid
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2-[2-(4-methylphenyl)sulfanylethylsulfanyl]acetic acid
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N-phenyl-2-[4-(phenylcarbamoylamino)phenyl]sulfanylacetamide
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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(carboxymethylsulfanyl)phenyl]disulfanyl]phenyl]sulfanylacetic acid?
The IUPAC name of 2-[4-[[4-(carboxymethylsulfanyl)phenyl]disulfanyl]phenyl]sulfanylacetic acid (CID 54542120) is 2-[4-[[4-(carboxymethylsulfanyl)phenyl]disulfanyl]phenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-[[4-(carboxymethylsulfanyl)phenyl]disulfanyl]phenyl]sulfanylacetic acid?
The canonical SMILES for 2-[4-[[4-(carboxymethylsulfanyl)phenyl]disulfanyl]phenyl]sulfanylacetic acid is O=C(O)CSc1ccc(SSc2ccc(SCC(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-[[4-(carboxymethylsulfanyl)phenyl]disulfanyl]phenyl]sulfanylacetic acid?
The InChIKey is ZDYOKBPSEVTJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O4S4/c17-15(18)9-21-11-1-5-13(6-2-11)23-24-14-7-3-12(4-8-14)22-10-16(19)20/h1-8H,9-10H2,(H,17,18)(H,19,20).
What are the key properties of 2-[4-[[4-(carboxymethylsulfanyl)phenyl]disulfanyl]phenyl]sulfanylacetic acid?
2-[4-[[4-(carboxymethylsulfanyl)phenyl]disulfanyl]phenyl]sulfanylacetic acid has a molecular weight of 398.55 g/mol, XLogP of 4.84, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(carboxymethylsulfanyl)phenyl]disulfanyl]phenyl]sulfanylacetic acid is sourced from PubChem (CID 54542120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).