1-(1,1-difluoroethyl)-3-methylbenzene;N,3-dimethylbenzamide;methane;3-methylbenzenesulfonamide;methyl-methylidene-(3-methylphenyl)-oxo-λ6-sulfane;methyl-methylidene-(5-methyl-2-pyridinyl)-oxo-λ6-sulfane;4-methyl-2-methylsulfonylpyridine;5-methylpyridine-2-sulfonamide;N,N,6-trimethylpyridin-2-amine;bis(1,3-xylene)

C80H106F2N8O9S5 — CID 159870868

About 1-(1,1-difluoroethyl)-3-methylbenzene;N,3-dimethylbenzamide;methane;3-methylbenzenesulfonamide;methyl-methylidene-(3-methylphenyl)-oxo-λ6-sulfane;methyl-methylidene-(5-methyl-2-pyridinyl)-oxo-λ6-sulfane;4-methyl-2-methylsulfonylpyridine;5-methylpyridine-2-sulfonamide;N,N,6-trimethylpyridin-2-amine;bis(1,3-xylene)

1-(1,1-difluoroethyl)-3-methylbenzene;N,3-dimethylbenzamide;methane;3-methylbenzenesulfonamide;methyl-methylidene-(3-methylphenyl)-oxo-λ6-sulfane;methyl-methylidene-(5-methyl-2-pyridinyl)-oxo-λ6-sulfane;4-methyl-2-methylsulfonylpyridine;5-methylpyridine-2-sulfonamide;N,N,6-trimethylpyridin-2-amine;bis(1,3-xylene) (PubChem CID 159870868) has the molecular formula C80H106F2N8O9S5 and a molecular weight of 1522.11 g/mol. Its IUPAC name is 1-(1,1-difluoroethyl)-3-methylbenzene;N,3-dimethylbenzamide;methane;3-methylbenzenesulfonamide;methyl-methylidene-(3-methylphenyl)-oxo-λ6-sulfane;methyl-methylidene-(5-methyl-2-pyridinyl)-oxo-λ6-sulfane;4-methyl-2-methylsulfonylpyridine;5-methylpyridine-2-sulfonamide;N,N,6-trimethylpyridin-2-amine;bis(1,3-xylene).

Molecular Properties

• Compound Name: 1-(1,1-difluoroethyl)-3-methylbenzene;N,3-dimethylbenzamide;methane;3-methylbenzenesulfonamide;methyl-methylidene-(3-methylphenyl)-oxo-λ6-sulfane;methyl-methylidene-(5-methyl-2-pyridinyl)-oxo-λ6-sulfane;4-methyl-2-methylsulfonylpyridine;5-methylpyridine-2-sulfonamide;N,N,6-trimethylpyridin-2-amine;bis(1,3-xylene)
• PubChem CID: 159870868
• Molecular Formula: C80H106F2N8O9S5
• Molecular Weight: 1522.11 g/mol
• Exact Mass: 1520.67
• IUPAC Name: 1-(1,1-difluoroethyl)-3-methylbenzene;N,3-dimethylbenzamide;methane;3-methylbenzenesulfonamide;methyl-methylidene-(3-methylphenyl)-oxo-λ6-sulfane;methyl-methylidene-(5-methyl-2-pyridinyl)-oxo-λ6-sulfane;4-methyl-2-methylsulfonylpyridine;5-methylpyridine-2-sulfonamide;N,N,6-trimethylpyridin-2-amine;bis(1,3-xylene)
• SMILES: C.C=S(C)(=O)c1ccc(C)cn1.C=S(C)(=O)c1cccc(C)c1.CNC(=O)c1cccc(C)c1.Cc1ccc(S(N)(=O)=O)nc1.Cc1cccc(C(C)(F)F)c1.Cc1cccc(C)c1.Cc1cccc(C)c1.Cc1cccc(N(C)C)n1.Cc1cccc(S(N)(=O)=O)c1.Cc1ccnc(S(C)(=O)=O)c1
• InChI: InChI=1S/C9H10F2.C9H11NO.C9H12OS.C8H12N2.C8H11NOS.2C8H10.2C7H9NO2S.C6H8N2O2S.CH4/c1-7-4-3-5-8(6-7)9(2,10)11;1-7-4-3-5-8(6-7)9(11)10-2;1-8-5-4-6-9(7-8)11(2,3)10;1-7-5-4-6-8(9-7)10(2)3;1-7-4-5-8(9-6-7)11(2,3)10;2*1-7-4-3-5-8(2)6-7;1-6-3-4-8-7(5-6)11(2,9)10;1-6-3-2-4-7(5-6)11(8,9)10;1-5-2-3-6(8-4-5)11(7,9)10;/h3-6H,1-2H3;3-6H,1-2H3,(H,10,11);4-7H,2H2,1,3H3;4-6H,1-3H3;4-6H,2H2,1,3H3;2*3-6H,1-2H3;3-5H,1-2H3;2-5H,1H3,(H2,8,9,10);2-4H,1H3,(H2,7,9,10);1H4
• InChIKey: NSIAXCOANOKMQL-UHFFFAOYSA-N
• XLogP: 15.43
• TPSA: 272.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1522.11
LogP ≤ 5	15.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-difluoroethyl)-3-methylbenzene;N,3-dimethylbenzamide;methane;3-methylbenzenesulfonamide;methyl-methylidene-(3-methylphenyl)-oxo-λ6-sulfane;methyl-methylidene-(5-methyl-2-pyridinyl)-oxo-λ6-sulfane;4-methyl-2-methylsulfonylpyridine;5-methylpyridine-2-sulfonamide;N,N,6-trimethylpyridin-2-amine;bis(1,3-xylene)?

The IUPAC name of 1-(1,1-difluoroethyl)-3-methylbenzene;N,3-dimethylbenzamide;methane;3-methylbenzenesulfonamide;methyl-methylidene-(3-methylphenyl)-oxo-λ6-sulfane;methyl-methylidene-(5-methyl-2-pyridinyl)-oxo-λ6-sulfane;4-methyl-2-methylsulfonylpyridine;5-methylpyridine-2-sulfonamide;N,N,6-trimethylpyridin-2-amine;bis(1,3-xylene) (CID 159870868) is 1-(1,1-difluoroethyl)-3-methylbenzene;N,3-dimethylbenzamide;methane;3-methylbenzenesulfonamide;methyl-methylidene-(3-methylphenyl)-oxo-λ6-sulfane;methyl-methylidene-(5-methyl-2-pyridinyl)-oxo-λ6-sulfane;4-methyl-2-methylsulfonylpyridine;5-methylpyridine-2-sulfonamide;N,N,6-trimethylpyridin-2-amine;bis(1,3-xylene).

What is the SMILES notation for 1-(1,1-difluoroethyl)-3-methylbenzene;N,3-dimethylbenzamide;methane;3-methylbenzenesulfonamide;methyl-methylidene-(3-methylphenyl)-oxo-λ6-sulfane;methyl-methylidene-(5-methyl-2-pyridinyl)-oxo-λ6-sulfane;4-methyl-2-methylsulfonylpyridine;5-methylpyridine-2-sulfonamide;N,N,6-trimethylpyridin-2-amine;bis(1,3-xylene)?

The canonical SMILES for 1-(1,1-difluoroethyl)-3-methylbenzene;N,3-dimethylbenzamide;methane;3-methylbenzenesulfonamide;methyl-methylidene-(3-methylphenyl)-oxo-λ6-sulfane;methyl-methylidene-(5-methyl-2-pyridinyl)-oxo-λ6-sulfane;4-methyl-2-methylsulfonylpyridine;5-methylpyridine-2-sulfonamide;N,N,6-trimethylpyridin-2-amine;bis(1,3-xylene) is C.C=S(C)(=O)c1ccc(C)cn1.C=S(C)(=O)c1cccc(C)c1.CNC(=O)c1cccc(C)c1.Cc1ccc(S(N)(=O)=O)nc1.Cc1cccc(C(C)(F)F)c1.Cc1cccc(C)c1.Cc1cccc(C)c1.Cc1cccc(N(C)C)n1.Cc1cccc(S(N)(=O)=O)c1.Cc1ccnc(S(C)(=O)=O)c1.

What is the InChIKey of 1-(1,1-difluoroethyl)-3-methylbenzene;N,3-dimethylbenzamide;methane;3-methylbenzenesulfonamide;methyl-methylidene-(3-methylphenyl)-oxo-λ6-sulfane;methyl-methylidene-(5-methyl-2-pyridinyl)-oxo-λ6-sulfane;4-methyl-2-methylsulfonylpyridine;5-methylpyridine-2-sulfonamide;N,N,6-trimethylpyridin-2-amine;bis(1,3-xylene)?

The InChIKey is NSIAXCOANOKMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2.C9H11NO.C9H12OS.C8H12N2.C8H11NOS.2C8H10.2C7H9NO2S.C6H8N2O2S.CH4/c1-7-4-3-5-8(6-7)9(2,10)11;1-7-4-3-5-8(6-7)9(11)10-2;1-8-5-4-6-9(7-8)11(2,3)10;1-7-5-4-6-8(9-7)10(2)3;1-7-4-5-8(9-6-7)11(2,3)10;2*1-7-4-3-5-8(2)6-7;1-6-3-4-8-7(5-6)11(2,9)10;1-6-3-2-4-7(5-6)11(8,9)10;1-5-2-3-6(8-4-5)11(7,9)10;/h3-6H,1-2H3;3-6H,1-2H3,(H,10,11);4-7H,2H2,1,3H3;4-6H,1-3H3;4-6H,2H2,1,3H3;2*3-6H,1-2H3;3-5H,1-2H3;2-5H,1H3,(H2,8,9,10);2-4H,1H3,(H2,7,9,10);1H4.

What are the key properties of 1-(1,1-difluoroethyl)-3-methylbenzene;N,3-dimethylbenzamide;methane;3-methylbenzenesulfonamide;methyl-methylidene-(3-methylphenyl)-oxo-λ6-sulfane;methyl-methylidene-(5-methyl-2-pyridinyl)-oxo-λ6-sulfane;4-methyl-2-methylsulfonylpyridine;5-methylpyridine-2-sulfonamide;N,N,6-trimethylpyridin-2-amine;bis(1,3-xylene)?

1-(1,1-difluoroethyl)-3-methylbenzene;N,3-dimethylbenzamide;methane;3-methylbenzenesulfonamide;methyl-methylidene-(3-methylphenyl)-oxo-λ6-sulfane;methyl-methylidene-(5-methyl-2-pyridinyl)-oxo-λ6-sulfane;4-methyl-2-methylsulfonylpyridine;5-methylpyridine-2-sulfonamide;N,N,6-trimethylpyridin-2-amine;bis(1,3-xylene) has a molecular weight of 1522.11 g/mol, XLogP of 15.43, 8 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,1-difluoroethyl)-3-methylbenzene;N,3-dimethylbenzamide;methane;3-methylbenzenesulfonamide;methyl-methylidene-(3-methylphenyl)-oxo-λ6-sulfane;methyl-methylidene-(5-methyl-2-pyridinyl)-oxo-λ6-sulfane;4-methyl-2-methylsulfonylpyridine;5-methylpyridine-2-sulfonamide;N,N,6-trimethylpyridin-2-amine;bis(1,3-xylene) is sourced from PubChem (CID 159870868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).