3-[(3,5-dimethyl-1-adamantyl)amino]-2-fluoropropane-1-sulfinic acid

C15H26FNO2S — CID 58692027

IUPAC3-[(3,5-dimethyl-1-adamantyl)amino]-2-fluoropropane-1-sulfinic acid
SMILESCC12CC3CC(C)(C1)CC(NCC(F)CS(=O)O)(C3)C2
InChIInChI=1S/C15H26FNO2S/c1-13-3-11-4-14(2,8-13)10-15(5-11,9-13)17-6-12(16)7-20(18)19/h11-12,17H,3-10H2,1-2H3,(H,18,19)
InChIKeyFQEMJBVUEBILNS-UHFFFAOYSA-N
MW303.44 g/mol
LogP2.88
Rot. Bonds5

About 3-[(3,5-dimethyl-1-adamantyl)amino]-2-fluoropropane-1-sulfinic acid

3-[(3,5-dimethyl-1-adamantyl)amino]-2-fluoropropane-1-sulfinic acid (PubChem CID 58692027) has the molecular formula C15H26FNO2S and a molecular weight of 303.44 g/mol. Its IUPAC name is 3-[(3,5-dimethyl-1-adamantyl)amino]-2-fluoropropane-1-sulfinic acid.

Molecular Properties

Compound Name3-[(3,5-dimethyl-1-adamantyl)amino]-2-fluoropropane-1-sulfinic acid
PubChem CID58692027
Molecular FormulaC15H26FNO2S
Molecular Weight303.44 g/mol
Exact Mass303.17
IUPAC Name3-[(3,5-dimethyl-1-adamantyl)amino]-2-fluoropropane-1-sulfinic acid
SMILESCC12CC3CC(C)(C1)CC(NCC(F)CS(=O)O)(C3)C2
InChIInChI=1S/C15H26FNO2S/c1-13-3-11-4-14(2,8-13)10-15(5-11,9-13)17-6-12(16)7-20(18)19/h11-12,17H,3-10H2,1-2H3,(H,18,19)
InChIKeyFQEMJBVUEBILNS-UHFFFAOYSA-N
XLogP2.88
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.44
LogP ≤ 52.88
H-Bond Donors ≤ 52
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 3-[(3,5-dimethyl-1-adamantyl)amino]-2-fluoropropane-1-sulfinic acid?
The IUPAC name of 3-[(3,5-dimethyl-1-adamantyl)amino]-2-fluoropropane-1-sulfinic acid (CID 58692027) is 3-[(3,5-dimethyl-1-adamantyl)amino]-2-fluoropropane-1-sulfinic acid.
What is the SMILES notation for 3-[(3,5-dimethyl-1-adamantyl)amino]-2-fluoropropane-1-sulfinic acid?
The canonical SMILES for 3-[(3,5-dimethyl-1-adamantyl)amino]-2-fluoropropane-1-sulfinic acid is CC12CC3CC(C)(C1)CC(NCC(F)CS(=O)O)(C3)C2.
What is the InChIKey of 3-[(3,5-dimethyl-1-adamantyl)amino]-2-fluoropropane-1-sulfinic acid?
The InChIKey is FQEMJBVUEBILNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26FNO2S/c1-13-3-11-4-14(2,8-13)10-15(5-11,9-13)17-6-12(16)7-20(18)19/h11-12,17H,3-10H2,1-2H3,(H,18,19).
What are the key properties of 3-[(3,5-dimethyl-1-adamantyl)amino]-2-fluoropropane-1-sulfinic acid?
3-[(3,5-dimethyl-1-adamantyl)amino]-2-fluoropropane-1-sulfinic acid has a molecular weight of 303.44 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethyl-1-adamantyl)amino]-2-fluoropropane-1-sulfinic acid is sourced from PubChem (CID 58692027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).