(2S)-2-(cyclopentylmethylamino)-2-fluoropropane-1-sulfinic acid

C9H18FNO2S — CID 69467609

IUPAC(2S)-2-(cyclopentylmethylamino)-2-fluoropropane-1-sulfinic acid
SMILESC[C@](F)(CS(=O)O)NCC1CCCC1
InChIInChI=1S/C9H18FNO2S/c1-9(10,7-14(12)13)11-6-8-4-2-3-5-8/h8,11H,2-7H2,1H3,(H,12,13)/t9-/m1/s1
InChIKeyPSNMOECNNJSJHX-SECBINFHSA-N
MW223.31 g/mol
LogP1.67
Rot. Bonds5

About (2S)-2-(cyclopentylmethylamino)-2-fluoropropane-1-sulfinic acid

(2S)-2-(cyclopentylmethylamino)-2-fluoropropane-1-sulfinic acid (PubChem CID 69467609) has the molecular formula C9H18FNO2S and a molecular weight of 223.31 g/mol. Its IUPAC name is (2S)-2-(cyclopentylmethylamino)-2-fluoropropane-1-sulfinic acid.

Molecular Properties

Compound Name(2S)-2-(cyclopentylmethylamino)-2-fluoropropane-1-sulfinic acid
PubChem CID69467609
Molecular FormulaC9H18FNO2S
Molecular Weight223.31 g/mol
Exact Mass223.10
IUPAC Name(2S)-2-(cyclopentylmethylamino)-2-fluoropropane-1-sulfinic acid
SMILESC[C@](F)(CS(=O)O)NCC1CCCC1
InChIInChI=1S/C9H18FNO2S/c1-9(10,7-14(12)13)11-6-8-4-2-3-5-8/h8,11H,2-7H2,1H3,(H,12,13)/t9-/m1/s1
InChIKeyPSNMOECNNJSJHX-SECBINFHSA-N
XLogP1.67
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 ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cyclopentylmethylamino)-2-fluoropropane-1-sulfinic acid?
The IUPAC name of (2S)-2-(cyclopentylmethylamino)-2-fluoropropane-1-sulfinic acid (CID 69467609) is (2S)-2-(cyclopentylmethylamino)-2-fluoropropane-1-sulfinic acid.
What is the SMILES notation for (2S)-2-(cyclopentylmethylamino)-2-fluoropropane-1-sulfinic acid?
The canonical SMILES for (2S)-2-(cyclopentylmethylamino)-2-fluoropropane-1-sulfinic acid is C[C@](F)(CS(=O)O)NCC1CCCC1.
What is the InChIKey of (2S)-2-(cyclopentylmethylamino)-2-fluoropropane-1-sulfinic acid?
The InChIKey is PSNMOECNNJSJHX-SECBINFHSA-N. The full InChI is InChI=1S/C9H18FNO2S/c1-9(10,7-14(12)13)11-6-8-4-2-3-5-8/h8,11H,2-7H2,1H3,(H,12,13)/t9-/m1/s1.
What are the key properties of (2S)-2-(cyclopentylmethylamino)-2-fluoropropane-1-sulfinic acid?
(2S)-2-(cyclopentylmethylamino)-2-fluoropropane-1-sulfinic acid has a molecular weight of 223.31 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(cyclopentylmethylamino)-2-fluoropropane-1-sulfinic acid is sourced from PubChem (CID 69467609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).