(S)-2-methyl-N-[(4R)-1,1,1-trifluorooct-7-en-4-yl]propane-2-sulfinamide

C12H22F3NOS — CID 163278360

IUPAC(S)-2-methyl-N-[(4R)-1,1,1-trifluorooct-7-en-4-yl]propane-2-sulfinamide
SMILESC=CCC[C@H](CCC(F)(F)F)N[S@@](=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/t10-,18+/m1/s1
InChIKeyAPDMBODLSWCUOD-MGNBDDOMSA-N
MW285.38 g/mol
LogP3.72
Rot. Bonds7

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

(S)-2-methyl-N-[(4R)-1,1,1-trifluorooct-7-en-4-yl]propane-2-sulfinamide (PubChem CID 163278360) has the molecular formula C12H22F3NOS and a molecular weight of 285.38 g/mol. Its IUPAC name is (S)-2-methyl-N-[(4R)-1,1,1-trifluorooct-7-en-4-yl]propane-2-sulfinamide.

Molecular Properties

Compound Name(S)-2-methyl-N-[(4R)-1,1,1-trifluorooct-7-en-4-yl]propane-2-sulfinamide
PubChem CID163278360
Molecular FormulaC12H22F3NOS
Molecular Weight285.38 g/mol
Exact Mass285.14
IUPAC Name(S)-2-methyl-N-[(4R)-1,1,1-trifluorooct-7-en-4-yl]propane-2-sulfinamide
SMILESC=CCC[C@H](CCC(F)(F)F)N[S@@](=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/t10-,18+/m1/s1
InChIKeyAPDMBODLSWCUOD-MGNBDDOMSA-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'}

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Related Compounds

(S)-2-methyl-N-[(2S)-1,1,1-trifluoropent-4-en-2-yl]propane-2-sulfinamide
CID 134857549
1,1,1-trifluoro-N-oct-1-en-4-ylmethanesulfonamide
CID 134875275
(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-[(3R)-1,1,1-trifluorohex-5-en-3-yl]propane-2-sulfinamide
CID 163278402
N-[1-(3,3-difluorocyclobutyl)but-3-enyl]-2-methylpropane-2-sulfinamide
CID 163278486
(S)-2-methyl-N-[(2R)-1,1,1-trifluoropent-4-en-2-yl]propane-2-sulfinamide
CID 163278607

Frequently Asked Questions

What is the IUPAC name of (S)-2-methyl-N-[(4R)-1,1,1-trifluorooct-7-en-4-yl]propane-2-sulfinamide?
The IUPAC name of (S)-2-methyl-N-[(4R)-1,1,1-trifluorooct-7-en-4-yl]propane-2-sulfinamide (CID 163278360) is (S)-2-methyl-N-[(4R)-1,1,1-trifluorooct-7-en-4-yl]propane-2-sulfinamide.
What is the SMILES notation for (S)-2-methyl-N-[(4R)-1,1,1-trifluorooct-7-en-4-yl]propane-2-sulfinamide?
The canonical SMILES for (S)-2-methyl-N-[(4R)-1,1,1-trifluorooct-7-en-4-yl]propane-2-sulfinamide is C=CCC[C@H](CCC(F)(F)F)N[S@@](=O)C(C)(C)C.
What is the InChIKey of (S)-2-methyl-N-[(4R)-1,1,1-trifluorooct-7-en-4-yl]propane-2-sulfinamide?
The InChIKey is APDMBODLSWCUOD-MGNBDDOMSA-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/t10-,18+/m1/s1.
What are the key properties of (S)-2-methyl-N-[(4R)-1,1,1-trifluorooct-7-en-4-yl]propane-2-sulfinamide?
(S)-2-methyl-N-[(4R)-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 (S)-2-methyl-N-[(4R)-1,1,1-trifluorooct-7-en-4-yl]propane-2-sulfinamide is sourced from PubChem (CID 163278360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).