(S)-2-methyl-N-[(2S)-1,1,1-trifluorobut-3-en-2-yl]propane-2-sulfinamide

C8H14F3NOS — CID 11615546

IUPAC(S)-2-methyl-N-[(2S)-1,1,1-trifluorobut-3-en-2-yl]propane-2-sulfinamide
SMILESC=C[C@H](N[S@@](=O)C(C)(C)C)C(F)(F)F
InChIInChI=1S/C8H14F3NOS/c1-5-6(8(9,10)11)12-14(13)7(2,3)4/h5-6,12H,1H2,2-4H3/t6-,14-/m0/s1
InChIKeyUIIBXNSTXZYMDZ-MDAAJZPYSA-N
MW229.27 g/mol
LogP2.16
Rot. Bonds3

About (S)-2-methyl-N-[(2S)-1,1,1-trifluorobut-3-en-2-yl]propane-2-sulfinamide

(S)-2-methyl-N-[(2S)-1,1,1-trifluorobut-3-en-2-yl]propane-2-sulfinamide (PubChem CID 11615546) has the molecular formula C8H14F3NOS and a molecular weight of 229.27 g/mol. Its IUPAC name is (S)-2-methyl-N-[(2S)-1,1,1-trifluorobut-3-en-2-yl]propane-2-sulfinamide.

Molecular Properties

Compound Name(S)-2-methyl-N-[(2S)-1,1,1-trifluorobut-3-en-2-yl]propane-2-sulfinamide
PubChem CID11615546
Molecular FormulaC8H14F3NOS
Molecular Weight229.27 g/mol
Exact Mass229.07
IUPAC Name(S)-2-methyl-N-[(2S)-1,1,1-trifluorobut-3-en-2-yl]propane-2-sulfinamide
SMILESC=C[C@H](N[S@@](=O)C(C)(C)C)C(F)(F)F
InChIInChI=1S/C8H14F3NOS/c1-5-6(8(9,10)11)12-14(13)7(2,3)4/h5-6,12H,1H2,2-4H3/t6-,14-/m0/s1
InChIKeyUIIBXNSTXZYMDZ-MDAAJZPYSA-N
XLogP2.16
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.27
LogP ≤ 52.16
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
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
(S)-2-methyl-N-[(2R)-1,1,1-trifluoropent-4-en-2-yl]propane-2-sulfinamide
CID 163278607
(S)-2-methyl-N-[(3S)-6,6,6-trifluorohex-1-en-3-yl]propane-2-sulfinamide
CID 163278856
N-(3,3-difluoropent-4-en-2-yl)-2-methylpropane-2-sulfinamide
CID 163278911

Frequently Asked Questions

What is the IUPAC name of (S)-2-methyl-N-[(2S)-1,1,1-trifluorobut-3-en-2-yl]propane-2-sulfinamide?
The IUPAC name of (S)-2-methyl-N-[(2S)-1,1,1-trifluorobut-3-en-2-yl]propane-2-sulfinamide (CID 11615546) is (S)-2-methyl-N-[(2S)-1,1,1-trifluorobut-3-en-2-yl]propane-2-sulfinamide.
What is the SMILES notation for (S)-2-methyl-N-[(2S)-1,1,1-trifluorobut-3-en-2-yl]propane-2-sulfinamide?
The canonical SMILES for (S)-2-methyl-N-[(2S)-1,1,1-trifluorobut-3-en-2-yl]propane-2-sulfinamide is C=C[C@H](N[S@@](=O)C(C)(C)C)C(F)(F)F.
What is the InChIKey of (S)-2-methyl-N-[(2S)-1,1,1-trifluorobut-3-en-2-yl]propane-2-sulfinamide?
The InChIKey is UIIBXNSTXZYMDZ-MDAAJZPYSA-N. The full InChI is InChI=1S/C8H14F3NOS/c1-5-6(8(9,10)11)12-14(13)7(2,3)4/h5-6,12H,1H2,2-4H3/t6-,14-/m0/s1.
What are the key properties of (S)-2-methyl-N-[(2S)-1,1,1-trifluorobut-3-en-2-yl]propane-2-sulfinamide?
(S)-2-methyl-N-[(2S)-1,1,1-trifluorobut-3-en-2-yl]propane-2-sulfinamide has a molecular weight of 229.27 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-2-methyl-N-[(2S)-1,1,1-trifluorobut-3-en-2-yl]propane-2-sulfinamide is sourced from PubChem (CID 11615546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).