1-[propyl(sulfinato)amino]adamantane

C13H22NO2S- — CID 174566284

IUPAC1-[propyl(sulfinato)amino]adamantane
SMILESCCCN(S(=O)[O-])C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H23NO2S/c1-2-3-14(17(15)16)13-7-10-4-11(8-13)6-12(5-10)9-13/h10-12H,2-9H2,1H3,(H,15,16)/p-1
InChIKeyZDZJMNLDOGGYJB-UHFFFAOYSA-M
MW256.39 g/mol
LogP2.46
Rot. Bonds4

About 1-[propyl(sulfinato)amino]adamantane

1-[propyl(sulfinato)amino]adamantane (PubChem CID 174566284) has the molecular formula C13H22NO2S- and a molecular weight of 256.39 g/mol. Its IUPAC name is 1-[propyl(sulfinato)amino]adamantane.

Molecular Properties

Compound Name1-[propyl(sulfinato)amino]adamantane
PubChem CID174566284
Molecular FormulaC13H22NO2S-
Molecular Weight256.39 g/mol
Exact Mass256.14
IUPAC Name1-[propyl(sulfinato)amino]adamantane
SMILESCCCN(S(=O)[O-])C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H23NO2S/c1-2-3-14(17(15)16)13-7-10-4-11(8-13)6-12(5-10)9-13/h10-12H,2-9H2,1H3,(H,15,16)/p-1
InChIKeyZDZJMNLDOGGYJB-UHFFFAOYSA-M
XLogP2.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[propyl(sulfinato)amino]adamantane?
The IUPAC name of 1-[propyl(sulfinato)amino]adamantane (CID 174566284) is 1-[propyl(sulfinato)amino]adamantane.
What is the SMILES notation for 1-[propyl(sulfinato)amino]adamantane?
The canonical SMILES for 1-[propyl(sulfinato)amino]adamantane is CCCN(S(=O)[O-])C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[propyl(sulfinato)amino]adamantane?
The InChIKey is ZDZJMNLDOGGYJB-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H23NO2S/c1-2-3-14(17(15)16)13-7-10-4-11(8-13)6-12(5-10)9-13/h10-12H,2-9H2,1H3,(H,15,16)/p-1.
What are the key properties of 1-[propyl(sulfinato)amino]adamantane?
1-[propyl(sulfinato)amino]adamantane has a molecular weight of 256.39 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[propyl(sulfinato)amino]adamantane is sourced from PubChem (CID 174566284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).