3-(2-adamantylamino)propyl sulfite

C13H22NO3S- — CID 174785134

IUPAC3-(2-adamantylamino)propyl sulfite
SMILESO=S([O-])OCCCNC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C13H23NO3S/c15-18(16)17-3-1-2-14-13-11-5-9-4-10(7-11)8-12(13)6-9/h9-14H,1-8H2,(H,15,16)/p-1
InChIKeyNTWVATYVYTVPQA-UHFFFAOYSA-M
MW272.39 g/mol
LogP1.60
Rot. Bonds6

About 3-(2-adamantylamino)propyl sulfite

3-(2-adamantylamino)propyl sulfite (PubChem CID 174785134) has the molecular formula C13H22NO3S- and a molecular weight of 272.39 g/mol. Its IUPAC name is 3-(2-adamantylamino)propyl sulfite.

Molecular Properties

Compound Name3-(2-adamantylamino)propyl sulfite
PubChem CID174785134
Molecular FormulaC13H22NO3S-
Molecular Weight272.39 g/mol
Exact Mass272.13
IUPAC Name3-(2-adamantylamino)propyl sulfite
SMILESO=S([O-])OCCCNC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C13H23NO3S/c15-18(16)17-3-1-2-14-13-11-5-9-4-10(7-11)8-12(13)6-9/h9-14H,1-8H2,(H,15,16)/p-1
InChIKeyNTWVATYVYTVPQA-UHFFFAOYSA-M
XLogP1.60
TPSA61.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-adamantylamino)propyl sulfite?
The IUPAC name of 3-(2-adamantylamino)propyl sulfite (CID 174785134) is 3-(2-adamantylamino)propyl sulfite.
What is the SMILES notation for 3-(2-adamantylamino)propyl sulfite?
The canonical SMILES for 3-(2-adamantylamino)propyl sulfite is O=S([O-])OCCCNC1C2CC3CC(C2)CC1C3.
What is the InChIKey of 3-(2-adamantylamino)propyl sulfite?
The InChIKey is NTWVATYVYTVPQA-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H23NO3S/c15-18(16)17-3-1-2-14-13-11-5-9-4-10(7-11)8-12(13)6-9/h9-14H,1-8H2,(H,15,16)/p-1.
What are the key properties of 3-(2-adamantylamino)propyl sulfite?
3-(2-adamantylamino)propyl sulfite has a molecular weight of 272.39 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-adamantylamino)propyl sulfite is sourced from PubChem (CID 174785134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).