(S)-2-methyl-N-[2,2,2-trifluoro-1-[4-(5,5,5-trifluoropentyl)phenyl]ethylidene]propane-2-sulfinamide

C17H21F6NOS — CID 154506647

IUPAC(S)-2-methyl-N-[2,2,2-trifluoro-1-[4-(5,5,5-trifluoropentyl)phenyl]ethylidene]propane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)N=C(c1ccc(CCCCC(F)(F)F)cc1)C(F)(F)F
InChIInChI=1S/C17H21F6NOS/c1-15(2,3)26(25)24-14(17(21,22)23)13-9-7-12(8-10-13)6-4-5-11-16(18,19)20/h7-10H,4-6,11H2,1-3H3/t26-/m0/s1
InChIKeyJHKYQPCINCIZON-SANMLTNESA-N
MW401.42 g/mol
LogP5.78
Rot. Bonds6

About (S)-2-methyl-N-[2,2,2-trifluoro-1-[4-(5,5,5-trifluoropentyl)phenyl]ethylidene]propane-2-sulfinamide

(S)-2-methyl-N-[2,2,2-trifluoro-1-[4-(5,5,5-trifluoropentyl)phenyl]ethylidene]propane-2-sulfinamide (PubChem CID 154506647) has the molecular formula C17H21F6NOS and a molecular weight of 401.42 g/mol. Its IUPAC name is (S)-2-methyl-N-[2,2,2-trifluoro-1-[4-(5,5,5-trifluoropentyl)phenyl]ethylidene]propane-2-sulfinamide.

Molecular Properties

Compound Name(S)-2-methyl-N-[2,2,2-trifluoro-1-[4-(5,5,5-trifluoropentyl)phenyl]ethylidene]propane-2-sulfinamide
PubChem CID154506647
Molecular FormulaC17H21F6NOS
Molecular Weight401.42 g/mol
Exact Mass401.12
IUPAC Name(S)-2-methyl-N-[2,2,2-trifluoro-1-[4-(5,5,5-trifluoropentyl)phenyl]ethylidene]propane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)N=C(c1ccc(CCCCC(F)(F)F)cc1)C(F)(F)F
InChIInChI=1S/C17H21F6NOS/c1-15(2,3)26(25)24-14(17(21,22)23)13-9-7-12(8-10-13)6-4-5-11-16(18,19)20/h7-10H,4-6,11H2,1-3H3/t26-/m0/s1
InChIKeyJHKYQPCINCIZON-SANMLTNESA-N
XLogP5.78
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.42
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(NE,R)-2-methyl-N-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]propane-2-sulfinamide
CID 135077950
ethene;1-(4-methylsulfinylphenyl)-4-(4,4,4-trifluorobutyl)benzene
CID 142845999
(S)-N-(2,2-dimethyl-1-phenylpropylidene)-2-methylpropane-2-sulfinamide
CID 123778184
1-isocyanato-4-(10,10,10-trifluorodecyl)benzene
CID 150888891
(NZ,S)-2-methyl-N-[2,2,2-trifluoro-1-(2-methoxyphenyl)ethylidene]propane-2-sulfinamide
CID 71560122
ethyl 4-(C-tert-butyl-N-tert-butylsulfinylcarbonimidoyl)benzoate
CID 76779928
4-[4-[4-(4-methylphenyl)butyl]phenyl]benzoic acid
CID 67375612
2-methyl-2-[[4-(3,3,3-trifluoropropyl)benzoyl]amino]propanoic acid
CID 120515987
2-methyl-5-(5,5,5-trifluoropentyl)benzoic acid
CID 69037230
N-[4-(4-hydroxyphenyl)butyl]-2-methylpropane-2-sulfinamide
CID 146273865
1,4-bis(10,10-dimethylundecyl)benzene
CID 151982772
(R)-N-[4-(3,4-dimethylphenyl)butan-2-ylidene]-2-methylpropane-2-sulfinamide
CID 158735809

Frequently Asked Questions

What is the IUPAC name of (S)-2-methyl-N-[2,2,2-trifluoro-1-[4-(5,5,5-trifluoropentyl)phenyl]ethylidene]propane-2-sulfinamide?
The IUPAC name of (S)-2-methyl-N-[2,2,2-trifluoro-1-[4-(5,5,5-trifluoropentyl)phenyl]ethylidene]propane-2-sulfinamide (CID 154506647) is (S)-2-methyl-N-[2,2,2-trifluoro-1-[4-(5,5,5-trifluoropentyl)phenyl]ethylidene]propane-2-sulfinamide.
What is the SMILES notation for (S)-2-methyl-N-[2,2,2-trifluoro-1-[4-(5,5,5-trifluoropentyl)phenyl]ethylidene]propane-2-sulfinamide?
The canonical SMILES for (S)-2-methyl-N-[2,2,2-trifluoro-1-[4-(5,5,5-trifluoropentyl)phenyl]ethylidene]propane-2-sulfinamide is CC(C)(C)[S@](=O)N=C(c1ccc(CCCCC(F)(F)F)cc1)C(F)(F)F.
What is the InChIKey of (S)-2-methyl-N-[2,2,2-trifluoro-1-[4-(5,5,5-trifluoropentyl)phenyl]ethylidene]propane-2-sulfinamide?
The InChIKey is JHKYQPCINCIZON-SANMLTNESA-N. The full InChI is InChI=1S/C17H21F6NOS/c1-15(2,3)26(25)24-14(17(21,22)23)13-9-7-12(8-10-13)6-4-5-11-16(18,19)20/h7-10H,4-6,11H2,1-3H3/t26-/m0/s1.
What are the key properties of (S)-2-methyl-N-[2,2,2-trifluoro-1-[4-(5,5,5-trifluoropentyl)phenyl]ethylidene]propane-2-sulfinamide?
(S)-2-methyl-N-[2,2,2-trifluoro-1-[4-(5,5,5-trifluoropentyl)phenyl]ethylidene]propane-2-sulfinamide has a molecular weight of 401.42 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-2-methyl-N-[2,2,2-trifluoro-1-[4-(5,5,5-trifluoropentyl)phenyl]ethylidene]propane-2-sulfinamide is sourced from PubChem (CID 154506647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).