1-(4-hydroxy-1,1-dioxothiolan-3-yl)-3-methylpyrrolidin-3-ol

C9H17NO4S — CID 103728756

IUPAC1-(4-hydroxy-1,1-dioxothiolan-3-yl)-3-methylpyrrolidin-3-ol
SMILESCC1(O)CCN(C2CS(=O)(=O)CC2O)C1
InChIInChI=1S/C9H17NO4S/c1-9(12)2-3-10(6-9)7-4-15(13,14)5-8(7)11/h7-8,11-12H,2-6H2,1H3
InChIKeyYPMWKYUJGOGWKL-UHFFFAOYSA-N
MW235.30 g/mol
LogP-1.40
Rot. Bonds1

About 1-(4-hydroxy-1,1-dioxothiolan-3-yl)-3-methylpyrrolidin-3-ol

1-(4-hydroxy-1,1-dioxothiolan-3-yl)-3-methylpyrrolidin-3-ol (PubChem CID 103728756) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is 1-(4-hydroxy-1,1-dioxothiolan-3-yl)-3-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name1-(4-hydroxy-1,1-dioxothiolan-3-yl)-3-methylpyrrolidin-3-ol
PubChem CID103728756
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name1-(4-hydroxy-1,1-dioxothiolan-3-yl)-3-methylpyrrolidin-3-ol
SMILESCC1(O)CCN(C2CS(=O)(=O)CC2O)C1
InChIInChI=1S/C9H17NO4S/c1-9(12)2-3-10(6-9)7-4-15(13,14)5-8(7)11/h7-8,11-12H,2-6H2,1H3
InChIKeyYPMWKYUJGOGWKL-UHFFFAOYSA-N
XLogP-1.40
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 5-1.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-1,1-dioxothiolan-3-yl)-3-methylpyrrolidin-3-ol?
The IUPAC name of 1-(4-hydroxy-1,1-dioxothiolan-3-yl)-3-methylpyrrolidin-3-ol (CID 103728756) is 1-(4-hydroxy-1,1-dioxothiolan-3-yl)-3-methylpyrrolidin-3-ol.
What is the SMILES notation for 1-(4-hydroxy-1,1-dioxothiolan-3-yl)-3-methylpyrrolidin-3-ol?
The canonical SMILES for 1-(4-hydroxy-1,1-dioxothiolan-3-yl)-3-methylpyrrolidin-3-ol is CC1(O)CCN(C2CS(=O)(=O)CC2O)C1.
What is the InChIKey of 1-(4-hydroxy-1,1-dioxothiolan-3-yl)-3-methylpyrrolidin-3-ol?
The InChIKey is YPMWKYUJGOGWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-9(12)2-3-10(6-9)7-4-15(13,14)5-8(7)11/h7-8,11-12H,2-6H2,1H3.
What are the key properties of 1-(4-hydroxy-1,1-dioxothiolan-3-yl)-3-methylpyrrolidin-3-ol?
1-(4-hydroxy-1,1-dioxothiolan-3-yl)-3-methylpyrrolidin-3-ol has a molecular weight of 235.30 g/mol, XLogP of -1.40, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-1,1-dioxothiolan-3-yl)-3-methylpyrrolidin-3-ol is sourced from PubChem (CID 103728756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).