1,1,1-trifluoro-2-(sulfinoamino)propane

C3H6F3NO2S — CID 90312733

IUPAC1,1,1-trifluoro-2-(sulfinoamino)propane
SMILESCC(NS(=O)O)C(F)(F)F
InChIInChI=1S/C3H6F3NO2S/c1-2(3(4,5)6)7-10(8)9/h2,7H,1H3,(H,8,9)
InChIKeyDLUKSMCJMVIBOL-UHFFFAOYSA-N
MW177.15 g/mol
LogP0.66
Rot. Bonds2

About 1,1,1-trifluoro-2-(sulfinoamino)propane

1,1,1-trifluoro-2-(sulfinoamino)propane (PubChem CID 90312733) has the molecular formula C3H6F3NO2S and a molecular weight of 177.15 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-(sulfinoamino)propane.

Molecular Properties

Compound Name1,1,1-trifluoro-2-(sulfinoamino)propane
PubChem CID90312733
Molecular FormulaC3H6F3NO2S
Molecular Weight177.15 g/mol
Exact Mass177.01
IUPAC Name1,1,1-trifluoro-2-(sulfinoamino)propane
SMILESCC(NS(=O)O)C(F)(F)F
InChIInChI=1S/C3H6F3NO2S/c1-2(3(4,5)6)7-10(8)9/h2,7H,1H3,(H,8,9)
InChIKeyDLUKSMCJMVIBOL-UHFFFAOYSA-N
XLogP0.66
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.15
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,1,1-trifluoro-2-(sulfinoamino)propane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1,1-Trifluoropropan-2-ylsulfamic acid
CID 17804129
3,3,3-Trifluoropropylsulfamic acid
CID 17804131
potassium;N-(1,1,1-trifluoropropan-2-yl)sulfamate
CID 23705468
sodium;N-(1,1,1-trifluoropropan-2-yl)sulfamate
CID 23707325
1,1,1-Trifluoro-2-(sulfinatoamino)propane
CID 91315691
(2S)-1,1,1-trifluoro-2-(sulfamoylamino)propane
CID 140578437
Potassium;hydride;1,1,1-trifluoropropan-2-ylsulfamic acid
CID 173392627
Sodium;hydride;1,1,1-trifluoropropan-2-ylsulfamic acid
CID 173392635
N-(1,1,1-trifluoropropan-2-yl)sulfamate
CID 17804134
1,1,1-Trifluoro-3-(sulfinoamino)propane
CID 17933132
1,1,1-trifluoro-N-hydroxysulfanylpropan-2-amine
CID 144070437

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-(sulfinoamino)propane?
The IUPAC name of 1,1,1-trifluoro-2-(sulfinoamino)propane (CID 90312733) is 1,1,1-trifluoro-2-(sulfinoamino)propane.
What is the SMILES notation for 1,1,1-trifluoro-2-(sulfinoamino)propane?
The canonical SMILES for 1,1,1-trifluoro-2-(sulfinoamino)propane is CC(NS(=O)O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-(sulfinoamino)propane?
The InChIKey is DLUKSMCJMVIBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6F3NO2S/c1-2(3(4,5)6)7-10(8)9/h2,7H,1H3,(H,8,9).
What are the key properties of 1,1,1-trifluoro-2-(sulfinoamino)propane?
1,1,1-trifluoro-2-(sulfinoamino)propane has a molecular weight of 177.15 g/mol, XLogP of 0.66, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-(sulfinoamino)propane is sourced from PubChem (CID 90312733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).