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

C13H22FNO2S — CID 58691854

IUPAC(2S)-3-(1-adamantylamino)-2-fluoropropane-1-sulfinic acid
SMILESO=S(O)C[C@@H](F)CNC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H22FNO2S/c14-12(8-18(16)17)7-15-13-4-9-1-10(5-13)3-11(2-9)6-13/h9-12,15H,1-8H2,(H,16,17)/t9?,10?,11?,12-,13?/m0/s1
InChIKeyBQIRZMBPHPTJIL-RFMXUXEOSA-N
MW275.39 g/mol
LogP2.10
Rot. Bonds5

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

(2S)-3-(1-adamantylamino)-2-fluoropropane-1-sulfinic acid (PubChem CID 58691854) has the molecular formula C13H22FNO2S and a molecular weight of 275.39 g/mol. Its IUPAC name is (2S)-3-(1-adamantylamino)-2-fluoropropane-1-sulfinic acid.

Molecular Properties

Compound Name(2S)-3-(1-adamantylamino)-2-fluoropropane-1-sulfinic acid
PubChem CID58691854
Molecular FormulaC13H22FNO2S
Molecular Weight275.39 g/mol
Exact Mass275.14
IUPAC Name(2S)-3-(1-adamantylamino)-2-fluoropropane-1-sulfinic acid
SMILESO=S(O)C[C@@H](F)CNC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H22FNO2S/c14-12(8-18(16)17)7-15-13-4-9-1-10(5-13)3-11(2-9)6-13/h9-12,15H,1-8H2,(H,16,17)/t9?,10?,11?,12-,13?/m0/s1
InChIKeyBQIRZMBPHPTJIL-RFMXUXEOSA-N
XLogP2.10
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 ≤ 52.10
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 (2S)-3-(1-adamantylamino)-2-fluoropropane-1-sulfinic acid?
The IUPAC name of (2S)-3-(1-adamantylamino)-2-fluoropropane-1-sulfinic acid (CID 58691854) is (2S)-3-(1-adamantylamino)-2-fluoropropane-1-sulfinic acid.
What is the SMILES notation for (2S)-3-(1-adamantylamino)-2-fluoropropane-1-sulfinic acid?
The canonical SMILES for (2S)-3-(1-adamantylamino)-2-fluoropropane-1-sulfinic acid is O=S(O)C[C@@H](F)CNC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (2S)-3-(1-adamantylamino)-2-fluoropropane-1-sulfinic acid?
The InChIKey is BQIRZMBPHPTJIL-RFMXUXEOSA-N. The full InChI is InChI=1S/C13H22FNO2S/c14-12(8-18(16)17)7-15-13-4-9-1-10(5-13)3-11(2-9)6-13/h9-12,15H,1-8H2,(H,16,17)/t9?,10?,11?,12-,13?/m0/s1.
What are the key properties of (2S)-3-(1-adamantylamino)-2-fluoropropane-1-sulfinic acid?
(2S)-3-(1-adamantylamino)-2-fluoropropane-1-sulfinic acid has a molecular weight of 275.39 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1-adamantylamino)-2-fluoropropane-1-sulfinic acid is sourced from PubChem (CID 58691854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).