2-methyl-N-(1,1,1-trifluorooct-7-en-4-yl)propane-2-sulfinamide

C12H22F3NOS — CID 167047180

IUPAC2-methyl-N-(1,1,1-trifluorooct-7-en-4-yl)propane-2-sulfinamide
SMILESC=CCCC(CCC(F)(F)F)NS(=O)C(C)(C)C
InChIInChI=1S/C12H22F3NOS/c1-5-6-7-10(8-9-12(13,14)15)16-18(17)11(2,3)4/h5,10,16H,1,6-9H2,2-4H3
InChIKeyAPDMBODLSWCUOD-UHFFFAOYSA-N
MW285.38 g/mol
LogP3.72
Rot. Bonds7

About 2-methyl-N-(1,1,1-trifluorooct-7-en-4-yl)propane-2-sulfinamide

2-methyl-N-(1,1,1-trifluorooct-7-en-4-yl)propane-2-sulfinamide (PubChem CID 167047180) has the molecular formula C12H22F3NOS and a molecular weight of 285.38 g/mol. Its IUPAC name is 2-methyl-N-(1,1,1-trifluorooct-7-en-4-yl)propane-2-sulfinamide.

Molecular Properties

Compound Name2-methyl-N-(1,1,1-trifluorooct-7-en-4-yl)propane-2-sulfinamide
PubChem CID167047180
Molecular FormulaC12H22F3NOS
Molecular Weight285.38 g/mol
Exact Mass285.14
IUPAC Name2-methyl-N-(1,1,1-trifluorooct-7-en-4-yl)propane-2-sulfinamide
SMILESC=CCCC(CCC(F)(F)F)NS(=O)C(C)(C)C
InChIInChI=1S/C12H22F3NOS/c1-5-6-7-10(8-9-12(13,14)15)16-18(17)11(2,3)4/h5,10,16H,1,6-9H2,2-4H3
InChIKeyAPDMBODLSWCUOD-UHFFFAOYSA-N
XLogP3.72
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-methyl-N-(1,1,1-trifluorooct-7-en-4-yl)propane-2-sulfinamide 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 2-methyl-N-(1,1,1-trifluorooct-7-en-4-yl)propane-2-sulfinamide?
The IUPAC name of 2-methyl-N-(1,1,1-trifluorooct-7-en-4-yl)propane-2-sulfinamide (CID 167047180) is 2-methyl-N-(1,1,1-trifluorooct-7-en-4-yl)propane-2-sulfinamide.
What is the SMILES notation for 2-methyl-N-(1,1,1-trifluorooct-7-en-4-yl)propane-2-sulfinamide?
The canonical SMILES for 2-methyl-N-(1,1,1-trifluorooct-7-en-4-yl)propane-2-sulfinamide is C=CCCC(CCC(F)(F)F)NS(=O)C(C)(C)C.
What is the InChIKey of 2-methyl-N-(1,1,1-trifluorooct-7-en-4-yl)propane-2-sulfinamide?
The InChIKey is APDMBODLSWCUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NOS/c1-5-6-7-10(8-9-12(13,14)15)16-18(17)11(2,3)4/h5,10,16H,1,6-9H2,2-4H3.
What are the key properties of 2-methyl-N-(1,1,1-trifluorooct-7-en-4-yl)propane-2-sulfinamide?
2-methyl-N-(1,1,1-trifluorooct-7-en-4-yl)propane-2-sulfinamide has a molecular weight of 285.38 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(1,1,1-trifluorooct-7-en-4-yl)propane-2-sulfinamide is sourced from PubChem (CID 167047180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).