(2R)-3-(2-adamantylamino)-2-fluoropropane-1-sulfinic acid

C13H22FNO2S — CID 58691840

IUPAC(2R)-3-(2-adamantylamino)-2-fluoropropane-1-sulfinic acid
SMILESO=S(O)C[C@H](F)CNC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C13H22FNO2S/c14-12(7-18(16)17)6-15-13-10-2-8-1-9(4-10)5-11(13)3-8/h8-13,15H,1-7H2,(H,16,17)/t8?,9?,10?,11?,12-,13?/m1/s1
InChIKeyAERNPZPXXYFSOS-RVTXZMPXSA-N
MW275.39 g/mol
LogP1.96
Rot. Bonds5

About (2R)-3-(2-adamantylamino)-2-fluoropropane-1-sulfinic acid

(2R)-3-(2-adamantylamino)-2-fluoropropane-1-sulfinic acid (PubChem CID 58691840) has the molecular formula C13H22FNO2S and a molecular weight of 275.39 g/mol. Its IUPAC name is (2R)-3-(2-adamantylamino)-2-fluoropropane-1-sulfinic acid.

Molecular Properties

Compound Name(2R)-3-(2-adamantylamino)-2-fluoropropane-1-sulfinic acid
PubChem CID58691840
Molecular FormulaC13H22FNO2S
Molecular Weight275.39 g/mol
Exact Mass275.14
IUPAC Name(2R)-3-(2-adamantylamino)-2-fluoropropane-1-sulfinic acid
SMILESO=S(O)C[C@H](F)CNC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C13H22FNO2S/c14-12(7-18(16)17)6-15-13-10-2-8-1-9(4-10)5-11(13)3-8/h8-13,15H,1-7H2,(H,16,17)/t8?,9?,10?,11?,12-,13?/m1/s1
InChIKeyAERNPZPXXYFSOS-RVTXZMPXSA-N
XLogP1.96
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R)-3-(2-adamantylamino)-2-fluoropropane-1-sulfinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(2-adamantylamino)-2-fluoropropane-1-sulfinic acid?
The IUPAC name of (2R)-3-(2-adamantylamino)-2-fluoropropane-1-sulfinic acid (CID 58691840) is (2R)-3-(2-adamantylamino)-2-fluoropropane-1-sulfinic acid.
What is the SMILES notation for (2R)-3-(2-adamantylamino)-2-fluoropropane-1-sulfinic acid?
The canonical SMILES for (2R)-3-(2-adamantylamino)-2-fluoropropane-1-sulfinic acid is O=S(O)C[C@H](F)CNC1C2CC3CC(C2)CC1C3.
What is the InChIKey of (2R)-3-(2-adamantylamino)-2-fluoropropane-1-sulfinic acid?
The InChIKey is AERNPZPXXYFSOS-RVTXZMPXSA-N. The full InChI is InChI=1S/C13H22FNO2S/c14-12(7-18(16)17)6-15-13-10-2-8-1-9(4-10)5-11(13)3-8/h8-13,15H,1-7H2,(H,16,17)/t8?,9?,10?,11?,12-,13?/m1/s1.
What are the key properties of (2R)-3-(2-adamantylamino)-2-fluoropropane-1-sulfinic acid?
(2R)-3-(2-adamantylamino)-2-fluoropropane-1-sulfinic acid has a molecular weight of 275.39 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(2-adamantylamino)-2-fluoropropane-1-sulfinic acid is sourced from PubChem (CID 58691840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).