CID 172733213

C10H22N2O2S2Se — CID 172733213

IUPAC—
SMILESCCN(CC)C(=O)S.CCN(CC)C(=O)S.[Se]
InChIInChI=1S/2C5H11NOS.Se/c2*1-3-6(4-2)5(7)8;/h2*3-4H2,1-2H3,(H,7,8);
InChIKeyBBWNVBDQCNUELG-UHFFFAOYSA-N
MW345.39 g/mol
LogP2.38
Rot. Bonds4

About CID 172733213

CID 172733213 (PubChem CID 172733213) has the molecular formula C10H22N2O2S2Se and a molecular weight of 345.39 g/mol.

Molecular Properties

Compound NameCID 172733213
PubChem CID172733213
Molecular FormulaC10H22N2O2S2Se
Molecular Weight345.39 g/mol
Exact Mass346.03
IUPAC Name—
SMILESCCN(CC)C(=O)S.CCN(CC)C(=O)S.[Se]
InChIInChI=1S/2C5H11NOS.Se/c2*1-3-6(4-2)5(7)8;/h2*3-4H2,1-2H3,(H,7,8);
InChIKeyBBWNVBDQCNUELG-UHFFFAOYSA-N
XLogP2.38
TPSA40.62 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 172733213?
The IUPAC name of CID 172733213 (CID 172733213) is not available.
What is the SMILES notation for CID 172733213?
The canonical SMILES for CID 172733213 is CCN(CC)C(=O)S.CCN(CC)C(=O)S.[Se].
What is the InChIKey of CID 172733213?
The InChIKey is BBWNVBDQCNUELG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H11NOS.Se/c2*1-3-6(4-2)5(7)8;/h2*3-4H2,1-2H3,(H,7,8);.
What are the key properties of CID 172733213?
CID 172733213 has a molecular weight of 345.39 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172733213 is sourced from PubChem (CID 172733213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).