2-[4-(2-sulfosulfanylethylamino)butyl]bicyclo[2.2.1]heptane

C13H25NO3S2 — CID 601852

IUPAC2-[4-(2-sulfosulfanylethylamino)butyl]bicyclo[2.2.1]heptane
SMILESO=S(=O)(O)SCCNCCCCC1CC2CCC1C2
InChIInChI=1S/C13H25NO3S2/c15-19(16,17)18-8-7-14-6-2-1-3-12-9-11-4-5-13(12)10-11/h11-14H,1-10H2,(H,15,16,17)
InChIKeyNGNMUSJAKPCCDR-UHFFFAOYSA-N
MW307.48 g/mol
LogP2.72
Rot. Bonds9

About 2-[4-(2-sulfosulfanylethylamino)butyl]bicyclo[2.2.1]heptane

2-[4-(2-sulfosulfanylethylamino)butyl]bicyclo[2.2.1]heptane (PubChem CID 601852) has the molecular formula C13H25NO3S2 and a molecular weight of 307.48 g/mol. Its IUPAC name is 2-[4-(2-sulfosulfanylethylamino)butyl]bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[4-(2-sulfosulfanylethylamino)butyl]bicyclo[2.2.1]heptane
PubChem CID601852
Molecular FormulaC13H25NO3S2
Molecular Weight307.48 g/mol
Exact Mass307.13
IUPAC Name2-[4-(2-sulfosulfanylethylamino)butyl]bicyclo[2.2.1]heptane
SMILESO=S(=O)(O)SCCNCCCCC1CC2CCC1C2
InChIInChI=1S/C13H25NO3S2/c15-19(16,17)18-8-7-14-6-2-1-3-12-9-11-4-5-13(12)10-11/h11-14H,1-10H2,(H,15,16,17)
InChIKeyNGNMUSJAKPCCDR-UHFFFAOYSA-N
XLogP2.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.48
LogP ≤ 52.72
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-[4-(2-sulfosulfanylethylamino)butyl]bicyclo[2.2.1]heptane?
The IUPAC name of 2-[4-(2-sulfosulfanylethylamino)butyl]bicyclo[2.2.1]heptane (CID 601852) is 2-[4-(2-sulfosulfanylethylamino)butyl]bicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[4-(2-sulfosulfanylethylamino)butyl]bicyclo[2.2.1]heptane?
The canonical SMILES for 2-[4-(2-sulfosulfanylethylamino)butyl]bicyclo[2.2.1]heptane is O=S(=O)(O)SCCNCCCCC1CC2CCC1C2.
What is the InChIKey of 2-[4-(2-sulfosulfanylethylamino)butyl]bicyclo[2.2.1]heptane?
The InChIKey is NGNMUSJAKPCCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3S2/c15-19(16,17)18-8-7-14-6-2-1-3-12-9-11-4-5-13(12)10-11/h11-14H,1-10H2,(H,15,16,17).
What are the key properties of 2-[4-(2-sulfosulfanylethylamino)butyl]bicyclo[2.2.1]heptane?
2-[4-(2-sulfosulfanylethylamino)butyl]bicyclo[2.2.1]heptane has a molecular weight of 307.48 g/mol, XLogP of 2.72, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-sulfosulfanylethylamino)butyl]bicyclo[2.2.1]heptane is sourced from PubChem (CID 601852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).