(NE,R)-2-methyl-N-[(E)-1,1,1-trifluoro-4-(4-methylphenyl)but-3-en-2-ylidene]propane-2-sulfinamide

C15H18F3NOS — CID 139180627

IUPAC(NE,R)-2-methyl-N-[(E)-1,1,1-trifluoro-4-(4-methylphenyl)but-3-en-2-ylidene]propane-2-sulfinamide
SMILESCc1ccc(/C=C/C(=N\[S@](=O)C(C)(C)C)C(F)(F)F)cc1
InChIInChI=1S/C15H18F3NOS/c1-11-5-7-12(8-6-11)9-10-13(15(16,17)18)19-21(20)14(2,3)4/h5-10H,1-4H3/b10-9+,19-13+/t21-/m1/s1
InChIKeyBUXVXWSWFFCWDU-WWOPRKLMSA-N
MW317.38 g/mol
LogP4.47
Rot. Bonds3

About (NE,R)-2-methyl-N-[(E)-1,1,1-trifluoro-4-(4-methylphenyl)but-3-en-2-ylidene]propane-2-sulfinamide

(NE,R)-2-methyl-N-[(E)-1,1,1-trifluoro-4-(4-methylphenyl)but-3-en-2-ylidene]propane-2-sulfinamide (PubChem CID 139180627) has the molecular formula C15H18F3NOS and a molecular weight of 317.38 g/mol. Its IUPAC name is (NE,R)-2-methyl-N-[(E)-1,1,1-trifluoro-4-(4-methylphenyl)but-3-en-2-ylidene]propane-2-sulfinamide.

Molecular Properties

Compound Name(NE,R)-2-methyl-N-[(E)-1,1,1-trifluoro-4-(4-methylphenyl)but-3-en-2-ylidene]propane-2-sulfinamide
PubChem CID139180627
Molecular FormulaC15H18F3NOS
Molecular Weight317.38 g/mol
Exact Mass317.11
IUPAC Name(NE,R)-2-methyl-N-[(E)-1,1,1-trifluoro-4-(4-methylphenyl)but-3-en-2-ylidene]propane-2-sulfinamide
SMILESCc1ccc(/C=C/C(=N\[S@](=O)C(C)(C)C)C(F)(F)F)cc1
InChIInChI=1S/C15H18F3NOS/c1-11-5-7-12(8-6-11)9-10-13(15(16,17)18)19-21(20)14(2,3)4/h5-10H,1-4H3/b10-9+,19-13+/t21-/m1/s1
InChIKeyBUXVXWSWFFCWDU-WWOPRKLMSA-N
XLogP4.47
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[N(E),S(S)]-N-(4-methylphenyl)methyleneperfluorobutanesulfinamide
CID 138395048
(S)-1,1,2,2,3,3,4,4,4-nonafluoro-N-[(4-methylphenyl)methylidene]butane-1-sulfinamide
CID 125477219
(NE,R)-2-methyl-N-[[4-(trifluoromethyl)phenyl]methylidene]propane-2-sulfinamide
CID 11208178
(NE,R)-N-[1-(2-fluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 87126802
(NE)-2-methyl-N-[[4-(trifluoromethyl)phenyl]methylidene]propane-2-sulfinamide
CID 87446436
(NE,S)-2-methyl-N-[[4-(trifluoromethyl)phenyl]methylidene]propane-2-sulfinamide
CID 11471408
(NE,R)-2-methyl-N-(2,2,2-trifluoro-1-phenylethylidene)propane-2-sulfinamide
CID 11637674
(NE,R)-2-methyl-N-[1-[4-(trifluoromethyl)phenyl]ethylidene]propane-2-sulfinamide
CID 16083440
(NE,S)-2-methyl-N-(2,2,2-trifluoro-1-phenylethylidene)propane-2-sulfinamide
CID 60150007
(E)-1,1,1-trifluoro-4-(4-methylphenyl)but-3-en-2-imine
CID 101372106
N-(4,4-difluorocyclohexa-2,5-dien-1-ylidene)-4-methylbenzenesulfonamide
CID 101839608
(NE,R)-2-methyl-N-(1,1,1-trifluoro-4-phenylbutan-2-ylidene)propane-2-sulfinamide
CID 135077946

Frequently Asked Questions

What is the IUPAC name of (NE,R)-2-methyl-N-[(E)-1,1,1-trifluoro-4-(4-methylphenyl)but-3-en-2-ylidene]propane-2-sulfinamide?
The IUPAC name of (NE,R)-2-methyl-N-[(E)-1,1,1-trifluoro-4-(4-methylphenyl)but-3-en-2-ylidene]propane-2-sulfinamide (CID 139180627) is (NE,R)-2-methyl-N-[(E)-1,1,1-trifluoro-4-(4-methylphenyl)but-3-en-2-ylidene]propane-2-sulfinamide.
What is the SMILES notation for (NE,R)-2-methyl-N-[(E)-1,1,1-trifluoro-4-(4-methylphenyl)but-3-en-2-ylidene]propane-2-sulfinamide?
The canonical SMILES for (NE,R)-2-methyl-N-[(E)-1,1,1-trifluoro-4-(4-methylphenyl)but-3-en-2-ylidene]propane-2-sulfinamide is Cc1ccc(/C=C/C(=N\[S@](=O)C(C)(C)C)C(F)(F)F)cc1.
What is the InChIKey of (NE,R)-2-methyl-N-[(E)-1,1,1-trifluoro-4-(4-methylphenyl)but-3-en-2-ylidene]propane-2-sulfinamide?
The InChIKey is BUXVXWSWFFCWDU-WWOPRKLMSA-N. The full InChI is InChI=1S/C15H18F3NOS/c1-11-5-7-12(8-6-11)9-10-13(15(16,17)18)19-21(20)14(2,3)4/h5-10H,1-4H3/b10-9+,19-13+/t21-/m1/s1.
What are the key properties of (NE,R)-2-methyl-N-[(E)-1,1,1-trifluoro-4-(4-methylphenyl)but-3-en-2-ylidene]propane-2-sulfinamide?
(NE,R)-2-methyl-N-[(E)-1,1,1-trifluoro-4-(4-methylphenyl)but-3-en-2-ylidene]propane-2-sulfinamide has a molecular weight of 317.38 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,R)-2-methyl-N-[(E)-1,1,1-trifluoro-4-(4-methylphenyl)but-3-en-2-ylidene]propane-2-sulfinamide is sourced from PubChem (CID 139180627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).