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

C17H16O4S2 — CID 2833481

IUPAC2-[4-[[4-(carboxymethylsulfanyl)phenyl]methyl]phenyl]sulfanylacetic acid
SMILESO=C(O)CSc1ccc(Cc2ccc(SCC(=O)O)cc2)cc1
InChIInChI=1S/C17H16O4S2/c18-16(19)10-22-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)23-11-17(20)21/h1-8H,9-11H2,(H,18,19)(H,20,21)
InChIKeyZAQPFFUYXYQCFR-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.63
Rot. Bonds8

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

2-[4-[[4-(carboxymethylsulfanyl)phenyl]methyl]phenyl]sulfanylacetic acid (PubChem CID 2833481) has the molecular formula C17H16O4S2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 2-[4-[[4-(carboxymethylsulfanyl)phenyl]methyl]phenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-[[4-(carboxymethylsulfanyl)phenyl]methyl]phenyl]sulfanylacetic acid
PubChem CID2833481
Molecular FormulaC17H16O4S2
Molecular Weight348.45 g/mol
Exact Mass348.05
IUPAC Name2-[4-[[4-(carboxymethylsulfanyl)phenyl]methyl]phenyl]sulfanylacetic acid
SMILESO=C(O)CSc1ccc(Cc2ccc(SCC(=O)O)cc2)cc1
InChIInChI=1S/C17H16O4S2/c18-16(19)10-22-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)23-11-17(20)21/h1-8H,9-11H2,(H,18,19)(H,20,21)
InChIKeyZAQPFFUYXYQCFR-UHFFFAOYSA-N
XLogP3.63
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(carboxymethylsulfanyl)phenyl]methyl]phenyl]sulfanylacetic acid?
The IUPAC name of 2-[4-[[4-(carboxymethylsulfanyl)phenyl]methyl]phenyl]sulfanylacetic acid (CID 2833481) is 2-[4-[[4-(carboxymethylsulfanyl)phenyl]methyl]phenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-[[4-(carboxymethylsulfanyl)phenyl]methyl]phenyl]sulfanylacetic acid?
The canonical SMILES for 2-[4-[[4-(carboxymethylsulfanyl)phenyl]methyl]phenyl]sulfanylacetic acid is O=C(O)CSc1ccc(Cc2ccc(SCC(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-[[4-(carboxymethylsulfanyl)phenyl]methyl]phenyl]sulfanylacetic acid?
The InChIKey is ZAQPFFUYXYQCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4S2/c18-16(19)10-22-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)23-11-17(20)21/h1-8H,9-11H2,(H,18,19)(H,20,21).
What are the key properties of 2-[4-[[4-(carboxymethylsulfanyl)phenyl]methyl]phenyl]sulfanylacetic acid?
2-[4-[[4-(carboxymethylsulfanyl)phenyl]methyl]phenyl]sulfanylacetic acid has a molecular weight of 348.45 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(carboxymethylsulfanyl)phenyl]methyl]phenyl]sulfanylacetic acid is sourced from PubChem (CID 2833481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).