2-(furan-3-ylmethylsulfinyl)acetic acid

C7H8O4S — CID 22154778

IUPAC2-(furan-3-ylmethylsulfinyl)acetic acid
SMILESO=C(O)CS(=O)Cc1ccoc1
InChIInChI=1S/C7H8O4S/c8-7(9)5-12(10)4-6-1-2-11-3-6/h1-3H,4-5H2,(H,8,9)
InChIKeyMMXVBRXEPIWMSV-UHFFFAOYSA-N
MW188.20 g/mol
LogP0.61
Rot. Bonds4

About 2-(furan-3-ylmethylsulfinyl)acetic acid

2-(furan-3-ylmethylsulfinyl)acetic acid (PubChem CID 22154778) has the molecular formula C7H8O4S and a molecular weight of 188.20 g/mol. Its IUPAC name is 2-(furan-3-ylmethylsulfinyl)acetic acid.

Molecular Properties

Compound Name2-(furan-3-ylmethylsulfinyl)acetic acid
PubChem CID22154778
Molecular FormulaC7H8O4S
Molecular Weight188.20 g/mol
Exact Mass188.01
IUPAC Name2-(furan-3-ylmethylsulfinyl)acetic acid
SMILESO=C(O)CS(=O)Cc1ccoc1
InChIInChI=1S/C7H8O4S/c8-7(9)5-12(10)4-6-1-2-11-3-6/h1-3H,4-5H2,(H,8,9)
InChIKeyMMXVBRXEPIWMSV-UHFFFAOYSA-N
XLogP0.61
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.20
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(furan-3-ylmethylsulfinyl)acetic acid?
The IUPAC name of 2-(furan-3-ylmethylsulfinyl)acetic acid (CID 22154778) is 2-(furan-3-ylmethylsulfinyl)acetic acid.
What is the SMILES notation for 2-(furan-3-ylmethylsulfinyl)acetic acid?
The canonical SMILES for 2-(furan-3-ylmethylsulfinyl)acetic acid is O=C(O)CS(=O)Cc1ccoc1.
What is the InChIKey of 2-(furan-3-ylmethylsulfinyl)acetic acid?
The InChIKey is MMXVBRXEPIWMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O4S/c8-7(9)5-12(10)4-6-1-2-11-3-6/h1-3H,4-5H2,(H,8,9).
What are the key properties of 2-(furan-3-ylmethylsulfinyl)acetic acid?
2-(furan-3-ylmethylsulfinyl)acetic acid has a molecular weight of 188.20 g/mol, XLogP of 0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-3-ylmethylsulfinyl)acetic acid is sourced from PubChem (CID 22154778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).