CID 161199822

C5H8O4SSe — CID 161199822

IUPAC—
SMILESCC(SCC(=O)O)C(=O)O.[Se]
InChIInChI=1S/C5H8O4S.Se/c1-3(5(8)9)10-2-4(6)7;/h3H,2H2,1H3,(H,6,7)(H,8,9);
InChIKeyUUVDZVDQWIYZAK-UHFFFAOYSA-N
MW243.14 g/mol
LogP-0.10
Rot. Bonds4

About CID 161199822

CID 161199822 (PubChem CID 161199822) has the molecular formula C5H8O4SSe and a molecular weight of 243.14 g/mol.

Molecular Properties

Compound NameCID 161199822
PubChem CID161199822
Molecular FormulaC5H8O4SSe
Molecular Weight243.14 g/mol
Exact Mass243.93
IUPAC Name—
SMILESCC(SCC(=O)O)C(=O)O.[Se]
InChIInChI=1S/C5H8O4S.Se/c1-3(5(8)9)10-2-4(6)7;/h3H,2H2,1H3,(H,6,7)(H,8,9);
InChIKeyUUVDZVDQWIYZAK-UHFFFAOYSA-N
XLogP-0.10
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.14
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 161199822?
The IUPAC name of CID 161199822 (CID 161199822) is not available.
What is the SMILES notation for CID 161199822?
The canonical SMILES for CID 161199822 is CC(SCC(=O)O)C(=O)O.[Se].
What is the InChIKey of CID 161199822?
The InChIKey is UUVDZVDQWIYZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O4S.Se/c1-3(5(8)9)10-2-4(6)7;/h3H,2H2,1H3,(H,6,7)(H,8,9);.
What are the key properties of CID 161199822?
CID 161199822 has a molecular weight of 243.14 g/mol, XLogP of -0.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161199822 is sourced from PubChem (CID 161199822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).