3-amino-3-fluoropropane-1-sulfinic acid

C3H8FNO2S — CID 87589332

IUPAC3-amino-3-fluoropropane-1-sulfinic acid
SMILESNC(F)CCS(=O)O
InChIInChI=1S/C3H8FNO2S/c4-3(5)1-2-8(6)7/h3H,1-2,5H2,(H,6,7)
InChIKeyNCXNZSJNPLRSSH-UHFFFAOYSA-N
MW141.17 g/mol
LogP-0.15
Rot. Bonds3

About 3-amino-3-fluoropropane-1-sulfinic acid

3-amino-3-fluoropropane-1-sulfinic acid (PubChem CID 87589332) has the molecular formula C3H8FNO2S and a molecular weight of 141.17 g/mol. Its IUPAC name is 3-amino-3-fluoropropane-1-sulfinic acid.

Molecular Properties

Compound Name3-amino-3-fluoropropane-1-sulfinic acid
PubChem CID87589332
Molecular FormulaC3H8FNO2S
Molecular Weight141.17 g/mol
Exact Mass141.03
IUPAC Name3-amino-3-fluoropropane-1-sulfinic acid
SMILESNC(F)CCS(=O)O
InChIInChI=1S/C3H8FNO2S/c4-3(5)1-2-8(6)7/h3H,1-2,5H2,(H,6,7)
InChIKeyNCXNZSJNPLRSSH-UHFFFAOYSA-N
XLogP-0.15
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 5-0.15
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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Related Compounds

Tramiprosate
CID 1646
Hypotaurine
CID 107812
Homohypotaurine
CID 193060
Sodium;3-aminopropane-1-sulfonic acid;hydrate
CID 25163030
4-Aminobutanesulfonic acid
CID 3014806
Sodium 3-aminopropane-1-sulfonic acid
CID 53429901
3-Aminopropanesulfonic acid sodium salt
CID 71431022
Homothiotaurine
CID 191044
(2r)-(3-Amino-2-fluoropropyl)sulphinic acid
CID 9964119
3-Amino-2-fluoropropane-1-sulfinic acid
CID 10313182
1-Propanesulfonic acid,3-amino-, sodium salt, hydrate (1:1:2)
CID 16218904
Sodium;3-aminopropane-1-sulfonic acid;dihydrate
CID 178874006

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-fluoropropane-1-sulfinic acid?
The IUPAC name of 3-amino-3-fluoropropane-1-sulfinic acid (CID 87589332) is 3-amino-3-fluoropropane-1-sulfinic acid.
What is the SMILES notation for 3-amino-3-fluoropropane-1-sulfinic acid?
The canonical SMILES for 3-amino-3-fluoropropane-1-sulfinic acid is NC(F)CCS(=O)O.
What is the InChIKey of 3-amino-3-fluoropropane-1-sulfinic acid?
The InChIKey is NCXNZSJNPLRSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8FNO2S/c4-3(5)1-2-8(6)7/h3H,1-2,5H2,(H,6,7).
What are the key properties of 3-amino-3-fluoropropane-1-sulfinic acid?
3-amino-3-fluoropropane-1-sulfinic acid has a molecular weight of 141.17 g/mol, XLogP of -0.15, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-fluoropropane-1-sulfinic acid is sourced from PubChem (CID 87589332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).