2-[(5-carboxyfuran-2-yl)methylsulfanyl]butanedioic acid

C10H10O7S — CID 660371

IUPAC2-[(5-carboxyfuran-2-yl)methylsulfanyl]butanedioic acid
SMILESO=C(O)CC(SCc1ccc(C(=O)O)o1)C(=O)O
InChIInChI=1S/C10H10O7S/c11-8(12)3-7(10(15)16)18-4-5-1-2-6(17-5)9(13)14/h1-2,7H,3-4H2,(H,11,12)(H,13,14)(H,15,16)
InChIKeyLJSUXXALKUGQCR-UHFFFAOYSA-N
MW274.25 g/mol
LogP1.14
Rot. Bonds7

About 2-[(5-carboxyfuran-2-yl)methylsulfanyl]butanedioic acid

2-[(5-carboxyfuran-2-yl)methylsulfanyl]butanedioic acid (PubChem CID 660371) has the molecular formula C10H10O7S and a molecular weight of 274.25 g/mol. Its IUPAC name is 2-[(5-carboxyfuran-2-yl)methylsulfanyl]butanedioic acid.

Molecular Properties

Compound Name2-[(5-carboxyfuran-2-yl)methylsulfanyl]butanedioic acid
PubChem CID660371
Molecular FormulaC10H10O7S
Molecular Weight274.25 g/mol
Exact Mass274.01
IUPAC Name2-[(5-carboxyfuran-2-yl)methylsulfanyl]butanedioic acid
SMILESO=C(O)CC(SCc1ccc(C(=O)O)o1)C(=O)O
InChIInChI=1S/C10H10O7S/c11-8(12)3-7(10(15)16)18-4-5-1-2-6(17-5)9(13)14/h1-2,7H,3-4H2,(H,11,12)(H,13,14)(H,15,16)
InChIKeyLJSUXXALKUGQCR-UHFFFAOYSA-N
XLogP1.14
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.25
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-carboxyfuran-2-yl)methylsulfanyl]butanedioic acid?
The IUPAC name of 2-[(5-carboxyfuran-2-yl)methylsulfanyl]butanedioic acid (CID 660371) is 2-[(5-carboxyfuran-2-yl)methylsulfanyl]butanedioic acid.
What is the SMILES notation for 2-[(5-carboxyfuran-2-yl)methylsulfanyl]butanedioic acid?
The canonical SMILES for 2-[(5-carboxyfuran-2-yl)methylsulfanyl]butanedioic acid is O=C(O)CC(SCc1ccc(C(=O)O)o1)C(=O)O.
What is the InChIKey of 2-[(5-carboxyfuran-2-yl)methylsulfanyl]butanedioic acid?
The InChIKey is LJSUXXALKUGQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O7S/c11-8(12)3-7(10(15)16)18-4-5-1-2-6(17-5)9(13)14/h1-2,7H,3-4H2,(H,11,12)(H,13,14)(H,15,16).
What are the key properties of 2-[(5-carboxyfuran-2-yl)methylsulfanyl]butanedioic acid?
2-[(5-carboxyfuran-2-yl)methylsulfanyl]butanedioic acid has a molecular weight of 274.25 g/mol, XLogP of 1.14, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-carboxyfuran-2-yl)methylsulfanyl]butanedioic acid is sourced from PubChem (CID 660371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).