1-amino-3-(sulfinatoamino)propane;2,2,2-trifluoroacetic acid

C5H10F3N2O4S- — CID 137376499

IUPAC1-amino-3-(sulfinatoamino)propane;2,2,2-trifluoroacetic acid
SMILESNCCCNS(=O)[O-].O=C(O)C(F)(F)F
InChIInChI=1S/C3H10N2O2S.C2HF3O2/c4-2-1-3-5-8(6)7;3-2(4,5)1(6)7/h5H,1-4H2,(H,6,7);(H,6,7)/p-1
InChIKeyVHFGGSHNWICHPJ-UHFFFAOYSA-M
MW251.21 g/mol
LogP-0.65
Rot. Bonds4

About 1-amino-3-(sulfinatoamino)propane;2,2,2-trifluoroacetic acid

1-amino-3-(sulfinatoamino)propane;2,2,2-trifluoroacetic acid (PubChem CID 137376499) has the molecular formula C5H10F3N2O4S- and a molecular weight of 251.21 g/mol. Its IUPAC name is 1-amino-3-(sulfinatoamino)propane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-amino-3-(sulfinatoamino)propane;2,2,2-trifluoroacetic acid
PubChem CID137376499
Molecular FormulaC5H10F3N2O4S-
Molecular Weight251.21 g/mol
Exact Mass251.03
IUPAC Name1-amino-3-(sulfinatoamino)propane;2,2,2-trifluoroacetic acid
SMILESNCCCNS(=O)[O-].O=C(O)C(F)(F)F
InChIInChI=1S/C3H10N2O2S.C2HF3O2/c4-2-1-3-5-8(6)7;3-2(4,5)1(6)7/h5H,1-4H2,(H,6,7);(H,6,7)/p-1
InChIKeyVHFGGSHNWICHPJ-UHFFFAOYSA-M
XLogP-0.65
TPSA115.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 5-0.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Propane-1,3-diamine;2,2,2-trifluoroacetic acid
CID 87485831
N-butylthiohydroxylamine;2,2,2-trifluoroacetic acid
CID 88317843
3-Aminopropylsulfamoyl 2,2,2-trifluoroacetate
CID 141489984
1-Amino-2-(sulfamoylamino)ethane;2,2,2-trifluoroacetic acid
CID 175728490
1-(Sulfamoylamino)propane;2,2,2-trifluoroacetic acid
CID 175933781
(Sulfamoylamino)ethane;2,2,2-trifluoroacetic acid
CID 175933782
3-(2,2,2-Trifluoroethylsulfamoylamino)propanoic acid
CID 114805153

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(sulfinatoamino)propane;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-amino-3-(sulfinatoamino)propane;2,2,2-trifluoroacetic acid (CID 137376499) is 1-amino-3-(sulfinatoamino)propane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-amino-3-(sulfinatoamino)propane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-amino-3-(sulfinatoamino)propane;2,2,2-trifluoroacetic acid is NCCCNS(=O)[O-].O=C(O)C(F)(F)F.
What is the InChIKey of 1-amino-3-(sulfinatoamino)propane;2,2,2-trifluoroacetic acid?
The InChIKey is VHFGGSHNWICHPJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H10N2O2S.C2HF3O2/c4-2-1-3-5-8(6)7;3-2(4,5)1(6)7/h5H,1-4H2,(H,6,7);(H,6,7)/p-1.
What are the key properties of 1-amino-3-(sulfinatoamino)propane;2,2,2-trifluoroacetic acid?
1-amino-3-(sulfinatoamino)propane;2,2,2-trifluoroacetic acid has a molecular weight of 251.21 g/mol, XLogP of -0.65, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(sulfinatoamino)propane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 137376499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).