4-(furan-2-ylmethylamino)-1,1-dioxothiolan-3-ol

C9H13NO4S — CID 650403

IUPAC4-(furan-2-ylmethylamino)-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)CC(O)C(NCc2ccco2)C1
InChIInChI=1S/C9H13NO4S/c11-9-6-15(12,13)5-8(9)10-4-7-2-1-3-14-7/h1-3,8-11H,4-6H2
InChIKeyORLZFELKWVMUAR-UHFFFAOYSA-N
MW231.27 g/mol
LogP-0.47
Rot. Bonds3

About 4-(furan-2-ylmethylamino)-1,1-dioxothiolan-3-ol

4-(furan-2-ylmethylamino)-1,1-dioxothiolan-3-ol (PubChem CID 650403) has the molecular formula C9H13NO4S and a molecular weight of 231.27 g/mol. Its IUPAC name is 4-(furan-2-ylmethylamino)-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-(furan-2-ylmethylamino)-1,1-dioxothiolan-3-ol
PubChem CID650403
Molecular FormulaC9H13NO4S
Molecular Weight231.27 g/mol
Exact Mass231.06
IUPAC Name4-(furan-2-ylmethylamino)-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)CC(O)C(NCc2ccco2)C1
InChIInChI=1S/C9H13NO4S/c11-9-6-15(12,13)5-8(9)10-4-7-2-1-3-14-7/h1-3,8-11H,4-6H2
InChIKeyORLZFELKWVMUAR-UHFFFAOYSA-N
XLogP-0.47
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-ylmethylamino)-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-(furan-2-ylmethylamino)-1,1-dioxothiolan-3-ol (CID 650403) is 4-(furan-2-ylmethylamino)-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-(furan-2-ylmethylamino)-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-(furan-2-ylmethylamino)-1,1-dioxothiolan-3-ol is O=S1(=O)CC(O)C(NCc2ccco2)C1.
What is the InChIKey of 4-(furan-2-ylmethylamino)-1,1-dioxothiolan-3-ol?
The InChIKey is ORLZFELKWVMUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4S/c11-9-6-15(12,13)5-8(9)10-4-7-2-1-3-14-7/h1-3,8-11H,4-6H2.
What are the key properties of 4-(furan-2-ylmethylamino)-1,1-dioxothiolan-3-ol?
4-(furan-2-ylmethylamino)-1,1-dioxothiolan-3-ol has a molecular weight of 231.27 g/mol, XLogP of -0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-ylmethylamino)-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 650403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).