2-(2-sulfosulfanylethylamino)bicyclo[2.2.1]heptane

C9H17NO3S2 — CID 579994

IUPAC2-(2-sulfosulfanylethylamino)bicyclo[2.2.1]heptane
SMILESO=S(=O)(O)SCCNC1CC2CCC1C2
InChIInChI=1S/C9H17NO3S2/c11-15(12,13)14-4-3-10-9-6-7-1-2-8(9)5-7/h7-10H,1-6H2,(H,11,12,13)
InChIKeyZNNBNPBZAWHDLS-UHFFFAOYSA-N
MW251.37 g/mol
LogP1.30
Rot. Bonds5

About 2-(2-sulfosulfanylethylamino)bicyclo[2.2.1]heptane

2-(2-sulfosulfanylethylamino)bicyclo[2.2.1]heptane (PubChem CID 579994) has the molecular formula C9H17NO3S2 and a molecular weight of 251.37 g/mol. Its IUPAC name is 2-(2-sulfosulfanylethylamino)bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-(2-sulfosulfanylethylamino)bicyclo[2.2.1]heptane
PubChem CID579994
Molecular FormulaC9H17NO3S2
Molecular Weight251.37 g/mol
Exact Mass251.06
IUPAC Name2-(2-sulfosulfanylethylamino)bicyclo[2.2.1]heptane
SMILESO=S(=O)(O)SCCNC1CC2CCC1C2
InChIInChI=1S/C9H17NO3S2/c11-15(12,13)14-4-3-10-9-6-7-1-2-8(9)5-7/h7-10H,1-6H2,(H,11,12,13)
InChIKeyZNNBNPBZAWHDLS-UHFFFAOYSA-N
XLogP1.30
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-sulfosulfanylethylamino)bicyclo[2.2.1]heptane?
The IUPAC name of 2-(2-sulfosulfanylethylamino)bicyclo[2.2.1]heptane (CID 579994) is 2-(2-sulfosulfanylethylamino)bicyclo[2.2.1]heptane.
What is the SMILES notation for 2-(2-sulfosulfanylethylamino)bicyclo[2.2.1]heptane?
The canonical SMILES for 2-(2-sulfosulfanylethylamino)bicyclo[2.2.1]heptane is O=S(=O)(O)SCCNC1CC2CCC1C2.
What is the InChIKey of 2-(2-sulfosulfanylethylamino)bicyclo[2.2.1]heptane?
The InChIKey is ZNNBNPBZAWHDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S2/c11-15(12,13)14-4-3-10-9-6-7-1-2-8(9)5-7/h7-10H,1-6H2,(H,11,12,13).
What are the key properties of 2-(2-sulfosulfanylethylamino)bicyclo[2.2.1]heptane?
2-(2-sulfosulfanylethylamino)bicyclo[2.2.1]heptane has a molecular weight of 251.37 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-sulfosulfanylethylamino)bicyclo[2.2.1]heptane is sourced from PubChem (CID 579994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).