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

C9H18FNO2S — CID 58691842

IUPAC(2S)-3-(cyclohexylamino)-2-fluoropropane-1-sulfinic acid
SMILESO=S(O)C[C@@H](F)CNC1CCCCC1
InChIInChI=1S/C9H18FNO2S/c10-8(7-14(12)13)6-11-9-4-2-1-3-5-9/h8-9,11H,1-7H2,(H,12,13)/t8-/m0/s1
InChIKeyGIGUWZUTMLURQV-QMMMGPOBSA-N
MW223.31 g/mol
LogP1.47
Rot. Bonds5

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

(2S)-3-(cyclohexylamino)-2-fluoropropane-1-sulfinic acid (PubChem CID 58691842) has the molecular formula C9H18FNO2S and a molecular weight of 223.31 g/mol. Its IUPAC name is (2S)-3-(cyclohexylamino)-2-fluoropropane-1-sulfinic acid.

Molecular Properties

Compound Name(2S)-3-(cyclohexylamino)-2-fluoropropane-1-sulfinic acid
PubChem CID58691842
Molecular FormulaC9H18FNO2S
Molecular Weight223.31 g/mol
Exact Mass223.10
IUPAC Name(2S)-3-(cyclohexylamino)-2-fluoropropane-1-sulfinic acid
SMILESO=S(O)C[C@@H](F)CNC1CCCCC1
InChIInChI=1S/C9H18FNO2S/c10-8(7-14(12)13)6-11-9-4-2-1-3-5-9/h8-9,11H,1-7H2,(H,12,13)/t8-/m0/s1
InChIKeyGIGUWZUTMLURQV-QMMMGPOBSA-N
XLogP1.47
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.31
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-3-(cyclohexylamino)-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 (2S)-3-(cyclohexylamino)-2-fluoropropane-1-sulfinic acid?
The IUPAC name of (2S)-3-(cyclohexylamino)-2-fluoropropane-1-sulfinic acid (CID 58691842) is (2S)-3-(cyclohexylamino)-2-fluoropropane-1-sulfinic acid.
What is the SMILES notation for (2S)-3-(cyclohexylamino)-2-fluoropropane-1-sulfinic acid?
The canonical SMILES for (2S)-3-(cyclohexylamino)-2-fluoropropane-1-sulfinic acid is O=S(O)C[C@@H](F)CNC1CCCCC1.
What is the InChIKey of (2S)-3-(cyclohexylamino)-2-fluoropropane-1-sulfinic acid?
The InChIKey is GIGUWZUTMLURQV-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H18FNO2S/c10-8(7-14(12)13)6-11-9-4-2-1-3-5-9/h8-9,11H,1-7H2,(H,12,13)/t8-/m0/s1.
What are the key properties of (2S)-3-(cyclohexylamino)-2-fluoropropane-1-sulfinic acid?
(2S)-3-(cyclohexylamino)-2-fluoropropane-1-sulfinic acid has a molecular weight of 223.31 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(cyclohexylamino)-2-fluoropropane-1-sulfinic acid is sourced from PubChem (CID 58691842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).