1,1-dioxo-4-(pyridin-3-ylmethylamino)thiolan-3-ol

C10H14N2O3S — CID 651227

IUPAC1,1-dioxo-4-(pyridin-3-ylmethylamino)thiolan-3-ol
SMILESO=S1(=O)CC(O)C(NCc2cccnc2)C1
InChIInChI=1S/C10H14N2O3S/c13-10-7-16(14,15)6-9(10)12-5-8-2-1-3-11-4-8/h1-4,9-10,12-13H,5-7H2
InChIKeyHNCRLYXMUJVCNN-UHFFFAOYSA-N
MW242.30 g/mol
LogP-0.67
Rot. Bonds3

About 1,1-dioxo-4-(pyridin-3-ylmethylamino)thiolan-3-ol

1,1-dioxo-4-(pyridin-3-ylmethylamino)thiolan-3-ol (PubChem CID 651227) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is 1,1-dioxo-4-(pyridin-3-ylmethylamino)thiolan-3-ol.

Molecular Properties

Compound Name1,1-dioxo-4-(pyridin-3-ylmethylamino)thiolan-3-ol
PubChem CID651227
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Name1,1-dioxo-4-(pyridin-3-ylmethylamino)thiolan-3-ol
SMILESO=S1(=O)CC(O)C(NCc2cccnc2)C1
InChIInChI=1S/C10H14N2O3S/c13-10-7-16(14,15)6-9(10)12-5-8-2-1-3-11-4-8/h1-4,9-10,12-13H,5-7H2
InChIKeyHNCRLYXMUJVCNN-UHFFFAOYSA-N
XLogP-0.67
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-4-(pyridin-3-ylmethylamino)thiolan-3-ol?
The IUPAC name of 1,1-dioxo-4-(pyridin-3-ylmethylamino)thiolan-3-ol (CID 651227) is 1,1-dioxo-4-(pyridin-3-ylmethylamino)thiolan-3-ol.
What is the SMILES notation for 1,1-dioxo-4-(pyridin-3-ylmethylamino)thiolan-3-ol?
The canonical SMILES for 1,1-dioxo-4-(pyridin-3-ylmethylamino)thiolan-3-ol is O=S1(=O)CC(O)C(NCc2cccnc2)C1.
What is the InChIKey of 1,1-dioxo-4-(pyridin-3-ylmethylamino)thiolan-3-ol?
The InChIKey is HNCRLYXMUJVCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S/c13-10-7-16(14,15)6-9(10)12-5-8-2-1-3-11-4-8/h1-4,9-10,12-13H,5-7H2.
What are the key properties of 1,1-dioxo-4-(pyridin-3-ylmethylamino)thiolan-3-ol?
1,1-dioxo-4-(pyridin-3-ylmethylamino)thiolan-3-ol has a molecular weight of 242.30 g/mol, XLogP of -0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-4-(pyridin-3-ylmethylamino)thiolan-3-ol is sourced from PubChem (CID 651227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).