2,2,3-tris(furan-2-ylmethylsulfanyl)propanoic acid

C18H18O5S3 — CID 88542367

IUPAC2,2,3-tris(furan-2-ylmethylsulfanyl)propanoic acid
SMILESO=C(O)C(CSCc1ccco1)(SCc1ccco1)SCc1ccco1
InChIInChI=1S/C18H18O5S3/c19-17(20)18(25-11-15-5-2-8-22-15,26-12-16-6-3-9-23-16)13-24-10-14-4-1-7-21-14/h1-9H,10-13H2,(H,19,20)
InChIKeyXYRRRDBXIQAORF-UHFFFAOYSA-N
MW410.54 g/mol
LogP5.35
Rot. Bonds11

About 2,2,3-tris(furan-2-ylmethylsulfanyl)propanoic acid

2,2,3-tris(furan-2-ylmethylsulfanyl)propanoic acid (PubChem CID 88542367) has the molecular formula C18H18O5S3 and a molecular weight of 410.54 g/mol. Its IUPAC name is 2,2,3-tris(furan-2-ylmethylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2,2,3-tris(furan-2-ylmethylsulfanyl)propanoic acid
PubChem CID88542367
Molecular FormulaC18H18O5S3
Molecular Weight410.54 g/mol
Exact Mass410.03
IUPAC Name2,2,3-tris(furan-2-ylmethylsulfanyl)propanoic acid
SMILESO=C(O)C(CSCc1ccco1)(SCc1ccco1)SCc1ccco1
InChIInChI=1S/C18H18O5S3/c19-17(20)18(25-11-15-5-2-8-22-15,26-12-16-6-3-9-23-16)13-24-10-14-4-1-7-21-14/h1-9H,10-13H2,(H,19,20)
InChIKeyXYRRRDBXIQAORF-UHFFFAOYSA-N
XLogP5.35
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.54
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

furan-2-ylmethylsulfanylformic acid
CID 87843424
2-amino-2-cyclopropyl-3-(furan-2-ylmethylsulfanyl)propanamide
CID 63918027
(2R)-2-amino-3-(furan-2-ylmethylsulfanyl)-3-methylbutanoic acid
CID 106442450
3-(furan-2-yl)-2,2-dimethylpropanoic acid
CID 62997938
2-bromo-3-(furan-2-yl)-2-methylpropanoic acid
CID 67609490
S-(furan-2-ylmethyl) 3-methylbut-2-enethioate
CID 57051934
(3S)-3-amino-1-(furan-2-ylmethylsulfanyl)-4-phenylbutan-2-one
CID 15287873
2-amino-6-(furan-2-ylmethylsulfanylmethyl)benzoic acid
CID 113457461
2-amino-2-ethyl-5-(furan-2-ylmethylsulfanyl)pentanoic acid
CID 106807228
S-(furan-2-ylmethyl) 3-oxo-3-phenylpropanethioate
CID 10730053
2-(furan-2-ylmethyl)-2-methylbutanoic acid
CID 62998305
3-(furan-2-ylmethylsulfanylmethyl)pyridine-2-carboxylic acid
CID 55182251

Frequently Asked Questions

What is the IUPAC name of 2,2,3-tris(furan-2-ylmethylsulfanyl)propanoic acid?
The IUPAC name of 2,2,3-tris(furan-2-ylmethylsulfanyl)propanoic acid (CID 88542367) is 2,2,3-tris(furan-2-ylmethylsulfanyl)propanoic acid.
What is the SMILES notation for 2,2,3-tris(furan-2-ylmethylsulfanyl)propanoic acid?
The canonical SMILES for 2,2,3-tris(furan-2-ylmethylsulfanyl)propanoic acid is O=C(O)C(CSCc1ccco1)(SCc1ccco1)SCc1ccco1.
What is the InChIKey of 2,2,3-tris(furan-2-ylmethylsulfanyl)propanoic acid?
The InChIKey is XYRRRDBXIQAORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O5S3/c19-17(20)18(25-11-15-5-2-8-22-15,26-12-16-6-3-9-23-16)13-24-10-14-4-1-7-21-14/h1-9H,10-13H2,(H,19,20).
What are the key properties of 2,2,3-tris(furan-2-ylmethylsulfanyl)propanoic acid?
2,2,3-tris(furan-2-ylmethylsulfanyl)propanoic acid has a molecular weight of 410.54 g/mol, XLogP of 5.35, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-tris(furan-2-ylmethylsulfanyl)propanoic acid is sourced from PubChem (CID 88542367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).