2-methyl-N-[(2S)-1,1,1-trifluoropent-4-en-2-yl]propane-2-sulfinamide

C9H16F3NOS — CID 101399060

IUPAC2-methyl-N-[(2S)-1,1,1-trifluoropent-4-en-2-yl]propane-2-sulfinamide
SMILESC=CC[C@H](NS(=O)C(C)(C)C)C(F)(F)F
InChIInChI=1S/C9H16F3NOS/c1-5-6-7(9(10,11)12)13-15(14)8(2,3)4/h5,7,13H,1,6H2,2-4H3/t7-,15?/m0/s1
InChIKeyQRAGSZJKUVCSHZ-CIFJEQONSA-N
MW243.29 g/mol
LogP2.55
Rot. Bonds4

About 2-methyl-N-[(2S)-1,1,1-trifluoropent-4-en-2-yl]propane-2-sulfinamide

2-methyl-N-[(2S)-1,1,1-trifluoropent-4-en-2-yl]propane-2-sulfinamide (PubChem CID 101399060) has the molecular formula C9H16F3NOS and a molecular weight of 243.29 g/mol. Its IUPAC name is 2-methyl-N-[(2S)-1,1,1-trifluoropent-4-en-2-yl]propane-2-sulfinamide.

Molecular Properties

Compound Name2-methyl-N-[(2S)-1,1,1-trifluoropent-4-en-2-yl]propane-2-sulfinamide
PubChem CID101399060
Molecular FormulaC9H16F3NOS
Molecular Weight243.29 g/mol
Exact Mass243.09
IUPAC Name2-methyl-N-[(2S)-1,1,1-trifluoropent-4-en-2-yl]propane-2-sulfinamide
SMILESC=CC[C@H](NS(=O)C(C)(C)C)C(F)(F)F
InChIInChI=1S/C9H16F3NOS/c1-5-6-7(9(10,11)12)13-15(14)8(2,3)4/h5,7,13H,1,6H2,2-4H3/t7-,15?/m0/s1
InChIKeyQRAGSZJKUVCSHZ-CIFJEQONSA-N
XLogP2.55
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(2S)-1,1,1-trifluoropent-4-en-2-yl]propane-2-sulfinamide?
The IUPAC name of 2-methyl-N-[(2S)-1,1,1-trifluoropent-4-en-2-yl]propane-2-sulfinamide (CID 101399060) is 2-methyl-N-[(2S)-1,1,1-trifluoropent-4-en-2-yl]propane-2-sulfinamide.
What is the SMILES notation for 2-methyl-N-[(2S)-1,1,1-trifluoropent-4-en-2-yl]propane-2-sulfinamide?
The canonical SMILES for 2-methyl-N-[(2S)-1,1,1-trifluoropent-4-en-2-yl]propane-2-sulfinamide is C=CC[C@H](NS(=O)C(C)(C)C)C(F)(F)F.
What is the InChIKey of 2-methyl-N-[(2S)-1,1,1-trifluoropent-4-en-2-yl]propane-2-sulfinamide?
The InChIKey is QRAGSZJKUVCSHZ-CIFJEQONSA-N. The full InChI is InChI=1S/C9H16F3NOS/c1-5-6-7(9(10,11)12)13-15(14)8(2,3)4/h5,7,13H,1,6H2,2-4H3/t7-,15?/m0/s1.
What are the key properties of 2-methyl-N-[(2S)-1,1,1-trifluoropent-4-en-2-yl]propane-2-sulfinamide?
2-methyl-N-[(2S)-1,1,1-trifluoropent-4-en-2-yl]propane-2-sulfinamide has a molecular weight of 243.29 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(2S)-1,1,1-trifluoropent-4-en-2-yl]propane-2-sulfinamide is sourced from PubChem (CID 101399060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).