dimethyl-(4-methylphenyl)sulfanium;1-methyl-4-methylsulfanylbenzene;4-methylpyridine;methylsulfinylbenzene;N-phenylaniline;trifluoromethanesulfonate;trifluoromethanesulfonic acid

C44H50F6N2O7S5 — CID 158464091

IUPACdimethyl-(4-methylphenyl)sulfanium;1-methyl-4-methylsulfanylbenzene;4-methylpyridine;methylsulfinylbenzene;N-phenylaniline;trifluoromethanesulfonate;trifluoromethanesulfonic acid
SMILESCS(=O)c1ccccc1.CSc1ccc(C)cc1.Cc1ccc([S+](C)C)cc1.Cc1ccncc1.O=S(=O)(O)C(F)(F)F.O=S(=O)([O-])C(F)(F)F.c1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C12H11N.C9H13S.C8H10S.C7H8OS.C6H7N.2CHF3O3S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-8-4-6-9(7-5-8)10(2)3;1-7-3-5-8(9-2)6-4-7;1-9(8)7-5-3-2-4-6-7;1-6-2-4-7-5-3-6;2*2-1(3,4)8(5,6)7/h1-10,13H;4-7H,1-3H3;3-6H,1-2H3;2-6H,1H3;2-5H,1H3;2*(H,5,6,7)/q;+1;;;;;/p-1
InChIKeyHFNPAEQDOKKHJB-UHFFFAOYSA-M
MW993.21 g/mol
LogP11.64
Rot. Bonds5

About dimethyl-(4-methylphenyl)sulfanium;1-methyl-4-methylsulfanylbenzene;4-methylpyridine;methylsulfinylbenzene;N-phenylaniline;trifluoromethanesulfonate;trifluoromethanesulfonic acid

dimethyl-(4-methylphenyl)sulfanium;1-methyl-4-methylsulfanylbenzene;4-methylpyridine;methylsulfinylbenzene;N-phenylaniline;trifluoromethanesulfonate;trifluoromethanesulfonic acid (PubChem CID 158464091) has the molecular formula C44H50F6N2O7S5 and a molecular weight of 993.21 g/mol. Its IUPAC name is dimethyl-(4-methylphenyl)sulfanium;1-methyl-4-methylsulfanylbenzene;4-methylpyridine;methylsulfinylbenzene;N-phenylaniline;trifluoromethanesulfonate;trifluoromethanesulfonic acid.

Molecular Properties

Compound Namedimethyl-(4-methylphenyl)sulfanium;1-methyl-4-methylsulfanylbenzene;4-methylpyridine;methylsulfinylbenzene;N-phenylaniline;trifluoromethanesulfonate;trifluoromethanesulfonic acid
PubChem CID158464091
Molecular FormulaC44H50F6N2O7S5
Molecular Weight993.21 g/mol
Exact Mass992.21
IUPAC Namedimethyl-(4-methylphenyl)sulfanium;1-methyl-4-methylsulfanylbenzene;4-methylpyridine;methylsulfinylbenzene;N-phenylaniline;trifluoromethanesulfonate;trifluoromethanesulfonic acid
SMILESCS(=O)c1ccccc1.CSc1ccc(C)cc1.Cc1ccc([S+](C)C)cc1.Cc1ccncc1.O=S(=O)(O)C(F)(F)F.O=S(=O)([O-])C(F)(F)F.c1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C12H11N.C9H13S.C8H10S.C7H8OS.C6H7N.2CHF3O3S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-8-4-6-9(7-5-8)10(2)3;1-7-3-5-8(9-2)6-4-7;1-9(8)7-5-3-2-4-6-7;1-6-2-4-7-5-3-6;2*2-1(3,4)8(5,6)7/h1-10,13H;4-7H,1-3H3;3-6H,1-2H3;2-6H,1H3;2-5H,1H3;2*(H,5,6,7)/q;+1;;;;;/p-1
InChIKeyHFNPAEQDOKKHJB-UHFFFAOYSA-M
XLogP11.64
TPSA153.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500993.21
LogP ≤ 511.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

2-(2,5-difluorophenyl)-N-[2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]-2,3-dihydropyridin-4-yl]pyridin-4-amine
CID 164612353
N-[2-(2,5-difluorophenyl)-4-pyridinyl]-2-(4-methylsulfonylphenyl)pyridin-4-amine
CID 164628037
(Z)-1-(4-fluorophenyl)-2-(methylideneamino)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]-2-pyridin-4-ylethenamine
CID 89563748
(1E)-1-(4-fluorophenyl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]-2-pyridin-4-ylbuta-1,3-dien-1-amine
CID 90464088
N-[(3-fluorophenyl)methyl]-3-[6-(4-methylsulfonylphenyl)-3-pyridinyl]prop-1-en-2-amine
CID 137465241
1-[(4-Methylsulfonylphenyl)methyl]pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139732616
N-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-N-(pyridin-3-ylmethyl)-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 139944098
3-Ethyl-5-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-6-pyridin-4-yl-1,4-dihydropyridine
CID 144475275
4-[2-methyl-4-[4-(trifluoromethyl)phenyl]-3H-1,3-thiazol-2-yl]-N-[4-[2-[[(2R)-2-pyridin-3-ylpropyl]amino]ethyl]phenyl]benzenesulfonamide
CID 147508317
Dimethyl-[4-(4-methylphenyl)sulfanylphenyl]sulfanium;1-methyl-4-(4-methylsulfanylphenyl)sulfanylbenzene;1-methylsulfinyl-4-phenylsulfanylbenzene;pyridine;trifluoromethanesulfonate;trifluoromethanesulfonic acid;hydrate
CID 157342101
deuterium monohydride;imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-lambda6-sulfane;4-methyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-lambda6-sulfanylidene]benzenesulfonamide;sulfuric acid
CID 158573560
1-Ethylsulfanyl-2-propan-2-ylbenzene;3-ethylsulfanyl-2-propan-2-ylpyridine;2-ethylsulfanyl-1-propan-2-yl-4-(trifluoromethyl)benzene;1-ethylsulfinyl-2-propan-2-ylbenzene;2-ethylsulfinyl-1-propan-2-yl-4-(trifluoromethyl)benzene;1-ethylsulfonyl-2-propan-2-ylbenzene;2-ethylsulfonyl-1-propan-2-yl-4-(trifluoromethyl)benzene
CID 159749006

Frequently Asked Questions

What is the IUPAC name of dimethyl-(4-methylphenyl)sulfanium;1-methyl-4-methylsulfanylbenzene;4-methylpyridine;methylsulfinylbenzene;N-phenylaniline;trifluoromethanesulfonate;trifluoromethanesulfonic acid?
The IUPAC name of dimethyl-(4-methylphenyl)sulfanium;1-methyl-4-methylsulfanylbenzene;4-methylpyridine;methylsulfinylbenzene;N-phenylaniline;trifluoromethanesulfonate;trifluoromethanesulfonic acid (CID 158464091) is dimethyl-(4-methylphenyl)sulfanium;1-methyl-4-methylsulfanylbenzene;4-methylpyridine;methylsulfinylbenzene;N-phenylaniline;trifluoromethanesulfonate;trifluoromethanesulfonic acid.
What is the SMILES notation for dimethyl-(4-methylphenyl)sulfanium;1-methyl-4-methylsulfanylbenzene;4-methylpyridine;methylsulfinylbenzene;N-phenylaniline;trifluoromethanesulfonate;trifluoromethanesulfonic acid?
The canonical SMILES for dimethyl-(4-methylphenyl)sulfanium;1-methyl-4-methylsulfanylbenzene;4-methylpyridine;methylsulfinylbenzene;N-phenylaniline;trifluoromethanesulfonate;trifluoromethanesulfonic acid is CS(=O)c1ccccc1.CSc1ccc(C)cc1.Cc1ccc([S+](C)C)cc1.Cc1ccncc1.O=S(=O)(O)C(F)(F)F.O=S(=O)([O-])C(F)(F)F.c1ccc(Nc2ccccc2)cc1.
What is the InChIKey of dimethyl-(4-methylphenyl)sulfanium;1-methyl-4-methylsulfanylbenzene;4-methylpyridine;methylsulfinylbenzene;N-phenylaniline;trifluoromethanesulfonate;trifluoromethanesulfonic acid?
The InChIKey is HFNPAEQDOKKHJB-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H11N.C9H13S.C8H10S.C7H8OS.C6H7N.2CHF3O3S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-8-4-6-9(7-5-8)10(2)3;1-7-3-5-8(9-2)6-4-7;1-9(8)7-5-3-2-4-6-7;1-6-2-4-7-5-3-6;2*2-1(3,4)8(5,6)7/h1-10,13H;4-7H,1-3H3;3-6H,1-2H3;2-6H,1H3;2-5H,1H3;2*(H,5,6,7)/q;+1;;;;;/p-1.
What are the key properties of dimethyl-(4-methylphenyl)sulfanium;1-methyl-4-methylsulfanylbenzene;4-methylpyridine;methylsulfinylbenzene;N-phenylaniline;trifluoromethanesulfonate;trifluoromethanesulfonic acid?
dimethyl-(4-methylphenyl)sulfanium;1-methyl-4-methylsulfanylbenzene;4-methylpyridine;methylsulfinylbenzene;N-phenylaniline;trifluoromethanesulfonate;trifluoromethanesulfonic acid has a molecular weight of 993.21 g/mol, XLogP of 11.64, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-(4-methylphenyl)sulfanium;1-methyl-4-methylsulfanylbenzene;4-methylpyridine;methylsulfinylbenzene;N-phenylaniline;trifluoromethanesulfonate;trifluoromethanesulfonic acid is sourced from PubChem (CID 158464091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).