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

C9H18FNO2S — CID 58691939

IUPAC(2S)-3-(cyclopentylmethylamino)-2-fluoropropane-1-sulfinic acid
SMILESO=S(O)C[C@@H](F)CNCC1CCCC1
InChIInChI=1S/C9H18FNO2S/c10-9(7-14(12)13)6-11-5-8-3-1-2-4-8/h8-9,11H,1-7H2,(H,12,13)/t9-/m0/s1
InChIKeyWOQYQJCUBJJACO-VIFPVBQESA-N
MW223.31 g/mol
LogP1.33
Rot. Bonds6

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

(2S)-3-(cyclopentylmethylamino)-2-fluoropropane-1-sulfinic acid (PubChem CID 58691939) has the molecular formula C9H18FNO2S and a molecular weight of 223.31 g/mol. Its IUPAC name is (2S)-3-(cyclopentylmethylamino)-2-fluoropropane-1-sulfinic acid.

Molecular Properties

Compound Name(2S)-3-(cyclopentylmethylamino)-2-fluoropropane-1-sulfinic acid
PubChem CID58691939
Molecular FormulaC9H18FNO2S
Molecular Weight223.31 g/mol
Exact Mass223.10
IUPAC Name(2S)-3-(cyclopentylmethylamino)-2-fluoropropane-1-sulfinic acid
SMILESO=S(O)C[C@@H](F)CNCC1CCCC1
InChIInChI=1S/C9H18FNO2S/c10-9(7-14(12)13)6-11-5-8-3-1-2-4-8/h8-9,11H,1-7H2,(H,12,13)/t9-/m0/s1
InChIKeyWOQYQJCUBJJACO-VIFPVBQESA-N
XLogP1.33
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.31
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(Cyclohexylmethyl)amino]ethanesulfonic Acid
CID 66553101
2-((2-Ethylhexyl)amino)ethanesulphonic acid
CID 3023955
3-(Cyclopentylmethylamino)-2,2-difluoropropane-1-sulfinic acid
CID 58691837
(2R)-3-(cyclopentylmethylamino)-2-fluoropropane-1-sulfinic acid
CID 58691850
(2R)-3-(cyclohexylmethylamino)-2-fluoropropane-1-sulfonic acid
CID 58691855
(2S)-3-(cyclopentylmethylamino)-2-fluoropropane-1-sulfonic acid
CID 58691867
3-(Cyclopentylmethylamino)-1,1-difluoropropane-1-sulfinic acid
CID 58691918
(2S)-3-(cyclohexylmethylamino)-2-fluoropropane-1-sulfonic acid
CID 58691926
3-(Cyclopentylmethylamino)-2-fluoropropane-1-sulfinic acid
CID 58691929
(2R)-3-(cyclohexylmethylamino)-2-fluoropropane-1-sulfinic acid
CID 58691932
3-(Cyclopentylmethylamino)-2,2-difluoropropane-1-sulfonic acid
CID 58691938
3-(Cyclopentylmethylamino)-2-fluoropropane-1-sulfonic acid
CID 58691959

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(cyclopentylmethylamino)-2-fluoropropane-1-sulfinic acid?
The IUPAC name of (2S)-3-(cyclopentylmethylamino)-2-fluoropropane-1-sulfinic acid (CID 58691939) is (2S)-3-(cyclopentylmethylamino)-2-fluoropropane-1-sulfinic acid.
What is the SMILES notation for (2S)-3-(cyclopentylmethylamino)-2-fluoropropane-1-sulfinic acid?
The canonical SMILES for (2S)-3-(cyclopentylmethylamino)-2-fluoropropane-1-sulfinic acid is O=S(O)C[C@@H](F)CNCC1CCCC1.
What is the InChIKey of (2S)-3-(cyclopentylmethylamino)-2-fluoropropane-1-sulfinic acid?
The InChIKey is WOQYQJCUBJJACO-VIFPVBQESA-N. The full InChI is InChI=1S/C9H18FNO2S/c10-9(7-14(12)13)6-11-5-8-3-1-2-4-8/h8-9,11H,1-7H2,(H,12,13)/t9-/m0/s1.
What are the key properties of (2S)-3-(cyclopentylmethylamino)-2-fluoropropane-1-sulfinic acid?
(2S)-3-(cyclopentylmethylamino)-2-fluoropropane-1-sulfinic acid has a molecular weight of 223.31 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(cyclopentylmethylamino)-2-fluoropropane-1-sulfinic acid is sourced from PubChem (CID 58691939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).