2-[carboxymethylsulfanyl-[4-(1,2,2-triphenylethenyl)phenyl]methyl]sulfanylacetic acid

C31H26O4S2 — CID 102231191

IUPAC2-[carboxymethylsulfanyl-[4-(1,2,2-triphenylethenyl)phenyl]methyl]sulfanylacetic acid
SMILESO=C(O)CSC(SCC(=O)O)c1ccc(C(=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C31H26O4S2/c32-27(33)20-36-31(37-21-28(34)35)26-18-16-25(17-19-26)30(24-14-8-3-9-15-24)29(22-10-4-1-5-11-22)23-12-6-2-7-13-23/h1-19,31H,20-21H2,(H,32,33)(H,34,35)
InChIKeyYXBQMRARNHHNPZ-UHFFFAOYSA-N
MW526.68 g/mol
LogP7.33
Rot. Bonds11

About 2-[carboxymethylsulfanyl-[4-(1,2,2-triphenylethenyl)phenyl]methyl]sulfanylacetic acid

2-[carboxymethylsulfanyl-[4-(1,2,2-triphenylethenyl)phenyl]methyl]sulfanylacetic acid (PubChem CID 102231191) has the molecular formula C31H26O4S2 and a molecular weight of 526.68 g/mol. Its IUPAC name is 2-[carboxymethylsulfanyl-[4-(1,2,2-triphenylethenyl)phenyl]methyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[carboxymethylsulfanyl-[4-(1,2,2-triphenylethenyl)phenyl]methyl]sulfanylacetic acid
PubChem CID102231191
Molecular FormulaC31H26O4S2
Molecular Weight526.68 g/mol
Exact Mass526.13
IUPAC Name2-[carboxymethylsulfanyl-[4-(1,2,2-triphenylethenyl)phenyl]methyl]sulfanylacetic acid
SMILESO=C(O)CSC(SCC(=O)O)c1ccc(C(=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C31H26O4S2/c32-27(33)20-36-31(37-21-28(34)35)26-18-16-25(17-19-26)30(24-14-8-3-9-15-24)29(22-10-4-1-5-11-22)23-12-6-2-7-13-23/h1-19,31H,20-21H2,(H,32,33)(H,34,35)
InChIKeyYXBQMRARNHHNPZ-UHFFFAOYSA-N
XLogP7.33
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.68
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethylsulfanyl-[4-(1,2,2-triphenylethenyl)phenyl]methyl]sulfanylacetic acid?
The IUPAC name of 2-[carboxymethylsulfanyl-[4-(1,2,2-triphenylethenyl)phenyl]methyl]sulfanylacetic acid (CID 102231191) is 2-[carboxymethylsulfanyl-[4-(1,2,2-triphenylethenyl)phenyl]methyl]sulfanylacetic acid.
What is the SMILES notation for 2-[carboxymethylsulfanyl-[4-(1,2,2-triphenylethenyl)phenyl]methyl]sulfanylacetic acid?
The canonical SMILES for 2-[carboxymethylsulfanyl-[4-(1,2,2-triphenylethenyl)phenyl]methyl]sulfanylacetic acid is O=C(O)CSC(SCC(=O)O)c1ccc(C(=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-[carboxymethylsulfanyl-[4-(1,2,2-triphenylethenyl)phenyl]methyl]sulfanylacetic acid?
The InChIKey is YXBQMRARNHHNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26O4S2/c32-27(33)20-36-31(37-21-28(34)35)26-18-16-25(17-19-26)30(24-14-8-3-9-15-24)29(22-10-4-1-5-11-22)23-12-6-2-7-13-23/h1-19,31H,20-21H2,(H,32,33)(H,34,35).
What are the key properties of 2-[carboxymethylsulfanyl-[4-(1,2,2-triphenylethenyl)phenyl]methyl]sulfanylacetic acid?
2-[carboxymethylsulfanyl-[4-(1,2,2-triphenylethenyl)phenyl]methyl]sulfanylacetic acid has a molecular weight of 526.68 g/mol, XLogP of 7.33, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethylsulfanyl-[4-(1,2,2-triphenylethenyl)phenyl]methyl]sulfanylacetic acid is sourced from PubChem (CID 102231191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).