4-hydroxy-1,1-dioxothiolane-3-carbothioamide

C5H9NO3S2 — CID 65417476

IUPAC4-hydroxy-1,1-dioxothiolane-3-carbothioamide
SMILESNC(=S)C1CS(=O)(=O)CC1O
InChIInChI=1S/C5H9NO3S2/c6-5(10)3-1-11(8,9)2-4(3)7/h3-4,7H,1-2H2,(H2,6,10)
InChIKeyFPZQGOFGDWJWIS-UHFFFAOYSA-N
MW195.26 g/mol
LogP-1.32
Rot. Bonds1

About 4-hydroxy-1,1-dioxothiolane-3-carbothioamide

4-hydroxy-1,1-dioxothiolane-3-carbothioamide (PubChem CID 65417476) has the molecular formula C5H9NO3S2 and a molecular weight of 195.26 g/mol. Its IUPAC name is 4-hydroxy-1,1-dioxothiolane-3-carbothioamide.

Molecular Properties

Compound Name4-hydroxy-1,1-dioxothiolane-3-carbothioamide
PubChem CID65417476
Molecular FormulaC5H9NO3S2
Molecular Weight195.26 g/mol
Exact Mass195.00
IUPAC Name4-hydroxy-1,1-dioxothiolane-3-carbothioamide
SMILESNC(=S)C1CS(=O)(=O)CC1O
InChIInChI=1S/C5H9NO3S2/c6-5(10)3-1-11(8,9)2-4(3)7/h3-4,7H,1-2H2,(H2,6,10)
InChIKeyFPZQGOFGDWJWIS-UHFFFAOYSA-N
XLogP-1.32
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 5-1.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1,1-dioxothiolane-3-carbothioamide?
The IUPAC name of 4-hydroxy-1,1-dioxothiolane-3-carbothioamide (CID 65417476) is 4-hydroxy-1,1-dioxothiolane-3-carbothioamide.
What is the SMILES notation for 4-hydroxy-1,1-dioxothiolane-3-carbothioamide?
The canonical SMILES for 4-hydroxy-1,1-dioxothiolane-3-carbothioamide is NC(=S)C1CS(=O)(=O)CC1O.
What is the InChIKey of 4-hydroxy-1,1-dioxothiolane-3-carbothioamide?
The InChIKey is FPZQGOFGDWJWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO3S2/c6-5(10)3-1-11(8,9)2-4(3)7/h3-4,7H,1-2H2,(H2,6,10).
What are the key properties of 4-hydroxy-1,1-dioxothiolane-3-carbothioamide?
4-hydroxy-1,1-dioxothiolane-3-carbothioamide has a molecular weight of 195.26 g/mol, XLogP of -1.32, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1,1-dioxothiolane-3-carbothioamide is sourced from PubChem (CID 65417476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).