3-thia-6-azatricyclo[3.2.0.02,4]heptane

C5H7NS — CID 131863057

IUPAC3-thia-6-azatricyclo[3.2.0.02,4]heptane
SMILESC1NC2C1C1SC21
InChIInChI=1S/C5H7NS/c1-2-3(6-1)5-4(2)7-5/h2-6H,1H2
InChIKeyHWGNHVVZPQGBIB-UHFFFAOYSA-N
MW113.18 g/mol
LogP0.07
Rot. Bonds

About 3-thia-6-azatricyclo[3.2.0.02,4]heptane

3-thia-6-azatricyclo[3.2.0.02,4]heptane (PubChem CID 131863057) has the molecular formula C5H7NS and a molecular weight of 113.18 g/mol. Its IUPAC name is 3-thia-6-azatricyclo[3.2.0.02,4]heptane.

Molecular Properties

Compound Name3-thia-6-azatricyclo[3.2.0.02,4]heptane
PubChem CID131863057
Molecular FormulaC5H7NS
Molecular Weight113.18 g/mol
Exact Mass113.03
IUPAC Name3-thia-6-azatricyclo[3.2.0.02,4]heptane
SMILESC1NC2C1C1SC21
InChIInChI=1S/C5H7NS/c1-2-3(6-1)5-4(2)7-5/h2-6H,1H2
InChIKeyHWGNHVVZPQGBIB-UHFFFAOYSA-N
XLogP0.07
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.18
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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CID 135036897
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Frequently Asked Questions

What is the IUPAC name of 3-thia-6-azatricyclo[3.2.0.02,4]heptane?
The IUPAC name of 3-thia-6-azatricyclo[3.2.0.02,4]heptane (CID 131863057) is 3-thia-6-azatricyclo[3.2.0.02,4]heptane.
What is the SMILES notation for 3-thia-6-azatricyclo[3.2.0.02,4]heptane?
The canonical SMILES for 3-thia-6-azatricyclo[3.2.0.02,4]heptane is C1NC2C1C1SC21.
What is the InChIKey of 3-thia-6-azatricyclo[3.2.0.02,4]heptane?
The InChIKey is HWGNHVVZPQGBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NS/c1-2-3(6-1)5-4(2)7-5/h2-6H,1H2.
What are the key properties of 3-thia-6-azatricyclo[3.2.0.02,4]heptane?
3-thia-6-azatricyclo[3.2.0.02,4]heptane has a molecular weight of 113.18 g/mol, XLogP of 0.07, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thia-6-azatricyclo[3.2.0.02,4]heptane is sourced from PubChem (CID 131863057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).