1-[sulfinato(trifluoromethyl)amino]butane

C5H9F3NO2S- — CID 126619269

IUPAC1-[sulfinato(trifluoromethyl)amino]butane
SMILESCCCCN(S(=O)[O-])C(F)(F)F
InChIInChI=1S/C5H10F3NO2S/c1-2-3-4-9(12(10)11)5(6,7)8/h2-4H2,1H3,(H,10,11)/p-1
InChIKeyLHQSUDQQZXNBLD-UHFFFAOYSA-M
MW204.19 g/mol
LogP1.40
Rot. Bonds4

About 1-[sulfinato(trifluoromethyl)amino]butane

1-[sulfinato(trifluoromethyl)amino]butane (PubChem CID 126619269) has the molecular formula C5H9F3NO2S- and a molecular weight of 204.19 g/mol. Its IUPAC name is 1-[sulfinato(trifluoromethyl)amino]butane.

Molecular Properties

Compound Name1-[sulfinato(trifluoromethyl)amino]butane
PubChem CID126619269
Molecular FormulaC5H9F3NO2S-
Molecular Weight204.19 g/mol
Exact Mass204.03
IUPAC Name1-[sulfinato(trifluoromethyl)amino]butane
SMILESCCCCN(S(=O)[O-])C(F)(F)F
InChIInChI=1S/C5H10F3NO2S/c1-2-3-4-9(12(10)11)5(6,7)8/h2-4H2,1H3,(H,10,11)/p-1
InChIKeyLHQSUDQQZXNBLD-UHFFFAOYSA-M
XLogP1.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.19
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[sulfinato(trifluoromethyl)amino]butane 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 1-[sulfinato(trifluoromethyl)amino]butane?
The IUPAC name of 1-[sulfinato(trifluoromethyl)amino]butane (CID 126619269) is 1-[sulfinato(trifluoromethyl)amino]butane.
What is the SMILES notation for 1-[sulfinato(trifluoromethyl)amino]butane?
The canonical SMILES for 1-[sulfinato(trifluoromethyl)amino]butane is CCCCN(S(=O)[O-])C(F)(F)F.
What is the InChIKey of 1-[sulfinato(trifluoromethyl)amino]butane?
The InChIKey is LHQSUDQQZXNBLD-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H10F3NO2S/c1-2-3-4-9(12(10)11)5(6,7)8/h2-4H2,1H3,(H,10,11)/p-1.
What are the key properties of 1-[sulfinato(trifluoromethyl)amino]butane?
1-[sulfinato(trifluoromethyl)amino]butane has a molecular weight of 204.19 g/mol, XLogP of 1.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[sulfinato(trifluoromethyl)amino]butane is sourced from PubChem (CID 126619269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).