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

C9H16F3NOS — CID 163278607

IUPAC(S)-2-methyl-N-[(2R)-1,1,1-trifluoropent-4-en-2-yl]propane-2-sulfinamide
SMILESC=CC[C@@H](N[S@@](=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+/m1/s1
InChIKeyQRAGSZJKUVCSHZ-MLXNANBUSA-N
MW243.29 g/mol
LogP2.55
Rot. Bonds4

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

(S)-2-methyl-N-[(2R)-1,1,1-trifluoropent-4-en-2-yl]propane-2-sulfinamide (PubChem CID 163278607) has the molecular formula C9H16F3NOS and a molecular weight of 243.29 g/mol. Its IUPAC name is (S)-2-methyl-N-[(2R)-1,1,1-trifluoropent-4-en-2-yl]propane-2-sulfinamide.

Molecular Properties

Compound Name(S)-2-methyl-N-[(2R)-1,1,1-trifluoropent-4-en-2-yl]propane-2-sulfinamide
PubChem CID163278607
Molecular FormulaC9H16F3NOS
Molecular Weight243.29 g/mol
Exact Mass243.09
IUPAC Name(S)-2-methyl-N-[(2R)-1,1,1-trifluoropent-4-en-2-yl]propane-2-sulfinamide
SMILESC=CC[C@@H](N[S@@](=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+/m1/s1
InChIKeyQRAGSZJKUVCSHZ-MLXNANBUSA-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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Related Compounds

(S)-2-methyl-N-[(2S)-1,1,1-trifluoropent-4-en-2-yl]propane-2-sulfinamide
CID 134857549
(S)-2-methyl-N-[(2R)-1,1,1-trifluoro-2-methylpent-4-en-2-yl]propane-2-sulfinamide
CID 72711017
(S)-2-methyl-N-[(2S)-1,1,1-trifluorobut-3-en-2-yl]propane-2-sulfinamide
CID 11615546
2-methyl-N-[(2S)-1,1,1-trifluoropent-4-en-2-yl]propane-2-sulfinamide
CID 101399060
(R)-2-methyl-N-[(2R)-1,1,1-trifluorobut-3-en-2-yl]propane-2-sulfinamide
CID 140156780
(S)-2-methyl-N-[(2S)-1,1,1-trifluoropent-4-en-2-yl]propane-1-sulfinamide
CID 140188151
N-(1,1-difluorobut-3-en-2-yl)-2-methylpropane-2-sulfinamide
CID 140762676
(R)-2-methyl-N-[(2R)-1,1,1-trifluoropent-4-en-2-yl]propane-2-sulfinamide
CID 163278136
(S)-2-methyl-N-[(4S)-7,7,7-trifluorohept-1-en-4-yl]propane-2-sulfinamide
CID 163278233
(S)-2-methyl-N-[(4R)-1,1,1-trifluorooct-7-en-4-yl]propane-2-sulfinamide
CID 163278360
(S)-2-methyl-N-[(3R)-1,1,1-trifluorohex-5-en-3-yl]propane-2-sulfinamide
CID 163278402
2-methyl-N-(7,7,7-trifluoro-3-methylhept-1-en-4-yl)propane-2-sulfinamide
CID 163278730

Frequently Asked Questions

What is the IUPAC name of (S)-2-methyl-N-[(2R)-1,1,1-trifluoropent-4-en-2-yl]propane-2-sulfinamide?
The IUPAC name of (S)-2-methyl-N-[(2R)-1,1,1-trifluoropent-4-en-2-yl]propane-2-sulfinamide (CID 163278607) is (S)-2-methyl-N-[(2R)-1,1,1-trifluoropent-4-en-2-yl]propane-2-sulfinamide.
What is the SMILES notation for (S)-2-methyl-N-[(2R)-1,1,1-trifluoropent-4-en-2-yl]propane-2-sulfinamide?
The canonical SMILES for (S)-2-methyl-N-[(2R)-1,1,1-trifluoropent-4-en-2-yl]propane-2-sulfinamide is C=CC[C@@H](N[S@@](=O)C(C)(C)C)C(F)(F)F.
What is the InChIKey of (S)-2-methyl-N-[(2R)-1,1,1-trifluoropent-4-en-2-yl]propane-2-sulfinamide?
The InChIKey is QRAGSZJKUVCSHZ-MLXNANBUSA-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+/m1/s1.
What are the key properties of (S)-2-methyl-N-[(2R)-1,1,1-trifluoropent-4-en-2-yl]propane-2-sulfinamide?
(S)-2-methyl-N-[(2R)-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 (S)-2-methyl-N-[(2R)-1,1,1-trifluoropent-4-en-2-yl]propane-2-sulfinamide is sourced from PubChem (CID 163278607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).