acetonitrile;2,2-difluoropropane;1,4-dimethylindole;1,3-dimethylpyrrolo[3,2-c]pyridine;1,7-dimethylpyrrolo[3,2-c]pyridine;1-methylbenzimidazole;1-methylnaphthalene;2-methyl-1,3-oxazole;5-methyl-1,2-oxazole;4-methylpyridazine;3-methylpyridine;1-methylquinolin-4-one;methylsulfonylmethane;2-methyl-1,3-thiazole

C87H101F2N15O5S2 — CID 161293258

IUPACacetonitrile;2,2-difluoropropane;1,4-dimethylindole;1,3-dimethylpyrrolo[3,2-c]pyridine;1,7-dimethylpyrrolo[3,2-c]pyridine;1-methylbenzimidazole;1-methylnaphthalene;2-methyl-1,3-oxazole;5-methyl-1,2-oxazole;4-methylpyridazine;3-methylpyridine;1-methylquinolin-4-one;methylsulfonylmethane;2-methyl-1,3-thiazole
SMILESCC#N.CC(C)(F)F.CS(C)(=O)=O.Cc1cccc2c1ccn2C.Cc1cccc2ccccc12.Cc1cccnc1.Cc1ccnnc1.Cc1ccno1.Cc1cn(C)c2ccncc12.Cc1cncc2ccn(C)c12.Cc1ncco1.Cc1nccs1.Cn1ccc(=O)c2ccccc21.Cn1cnc2ccccc21
InChIInChI=1S/C11H10.C10H9NO.C10H11N.2C9H10N2.C8H8N2.C6H7N.C5H6N2.2C4H5NO.C4H5NS.C3H6F2.C2H3N.C2H6O2S/c1-9-5-4-7-10-6-2-3-8-11(9)10;1-11-7-6-10(12)8-4-2-3-5-9(8)11;1-8-4-3-5-10-9(8)6-7-11(10)2;1-7-6-11(2)9-3-4-10-5-8(7)9;1-7-5-10-6-8-3-4-11(2)9(7)8;1-10-6-9-7-4-2-3-5-8(7)10;1-6-3-2-4-7-5-6;1-5-2-3-6-7-4-5;1-4-5-2-3-6-4;1-4-2-3-5-6-4;1-4-5-2-3-6-4;1-3(2,4)5;1-2-3;1-5(2,3)4/h2-8H,1H3;2-7H,1H3;3-7H,1-2H3;2*3-6H,1-2H3;2-6H,1H3;2-5H,1H3;2-4H,1H3;3*2-3H,1H3;1-2H3;1H3;1-2H3
InChIKeyVGQGNTKMJKFOCK-UHFFFAOYSA-N
MW1538.99 g/mol
LogP19.95
Rot. Bonds

About acetonitrile;2,2-difluoropropane;1,4-dimethylindole;1,3-dimethylpyrrolo[3,2-c]pyridine;1,7-dimethylpyrrolo[3,2-c]pyridine;1-methylbenzimidazole;1-methylnaphthalene;2-methyl-1,3-oxazole;5-methyl-1,2-oxazole;4-methylpyridazine;3-methylpyridine;1-methylquinolin-4-one;methylsulfonylmethane;2-methyl-1,3-thiazole

acetonitrile;2,2-difluoropropane;1,4-dimethylindole;1,3-dimethylpyrrolo[3,2-c]pyridine;1,7-dimethylpyrrolo[3,2-c]pyridine;1-methylbenzimidazole;1-methylnaphthalene;2-methyl-1,3-oxazole;5-methyl-1,2-oxazole;4-methylpyridazine;3-methylpyridine;1-methylquinolin-4-one;methylsulfonylmethane;2-methyl-1,3-thiazole (PubChem CID 161293258) has the molecular formula C87H101F2N15O5S2 and a molecular weight of 1538.99 g/mol. Its IUPAC name is acetonitrile;2,2-difluoropropane;1,4-dimethylindole;1,3-dimethylpyrrolo[3,2-c]pyridine;1,7-dimethylpyrrolo[3,2-c]pyridine;1-methylbenzimidazole;1-methylnaphthalene;2-methyl-1,3-oxazole;5-methyl-1,2-oxazole;4-methylpyridazine;3-methylpyridine;1-methylquinolin-4-one;methylsulfonylmethane;2-methyl-1,3-thiazole.

Molecular Properties

Compound Nameacetonitrile;2,2-difluoropropane;1,4-dimethylindole;1,3-dimethylpyrrolo[3,2-c]pyridine;1,7-dimethylpyrrolo[3,2-c]pyridine;1-methylbenzimidazole;1-methylnaphthalene;2-methyl-1,3-oxazole;5-methyl-1,2-oxazole;4-methylpyridazine;3-methylpyridine;1-methylquinolin-4-one;methylsulfonylmethane;2-methyl-1,3-thiazole
PubChem CID161293258
Molecular FormulaC87H101F2N15O5S2
Molecular Weight1538.99 g/mol
Exact Mass1537.75
IUPAC Nameacetonitrile;2,2-difluoropropane;1,4-dimethylindole;1,3-dimethylpyrrolo[3,2-c]pyridine;1,7-dimethylpyrrolo[3,2-c]pyridine;1-methylbenzimidazole;1-methylnaphthalene;2-methyl-1,3-oxazole;5-methyl-1,2-oxazole;4-methylpyridazine;3-methylpyridine;1-methylquinolin-4-one;methylsulfonylmethane;2-methyl-1,3-thiazole
SMILESCC#N.CC(C)(F)F.CS(C)(=O)=O.Cc1cccc2c1ccn2C.Cc1cccc2ccccc12.Cc1cccnc1.Cc1ccnnc1.Cc1ccno1.Cc1cn(C)c2ccncc12.Cc1cncc2ccn(C)c12.Cc1ncco1.Cc1nccs1.Cn1ccc(=O)c2ccccc21.Cn1cnc2ccccc21
InChIInChI=1S/C11H10.C10H9NO.C10H11N.2C9H10N2.C8H8N2.C6H7N.C5H6N2.2C4H5NO.C4H5NS.C3H6F2.C2H3N.C2H6O2S/c1-9-5-4-7-10-6-2-3-8-11(9)10;1-11-7-6-10(12)8-4-2-3-5-9(8)11;1-8-4-3-5-10-9(8)6-7-11(10)2;1-7-6-11(2)9-3-4-10-5-8(7)9;1-7-5-10-6-8-3-4-11(2)9(7)8;1-10-6-9-7-4-2-3-5-8(7)10;1-6-3-2-4-7-5-6;1-5-2-3-6-7-4-5;1-4-5-2-3-6-4;1-4-2-3-5-6-4;1-4-5-2-3-6-4;1-3(2,4)5;1-2-3;1-5(2,3)4/h2-8H,1H3;2-7H,1H3;3-7H,1-2H3;2*3-6H,1-2H3;2-6H,1H3;2-5H,1H3;2-4H,1H3;3*2-3H,1H3;1-2H3;1H3;1-2H3
InChIKeyVGQGNTKMJKFOCK-UHFFFAOYSA-N
XLogP19.95
TPSA241.94 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001538.99
LogP ≤ 519.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Analyze acetonitrile;2,2-difluoropropane;1,4-dimethylindole;1,3-dimethylpyrrolo[3,2-c]pyridine;1,7-dimethylpyrrolo[3,2-c]pyridine;1-methylbenzimidazole;1-methylnaphthalene;2-methyl-1,3-oxazole;5-methyl-1,2-oxazole;4-methylpyridazine;3-methylpyridine;1-methylquinolin-4-one;methylsulfonylmethane;2-methyl-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;2,2-difluoropropane;1,4-dimethylindole;1,3-dimethylpyrrolo[3,2-c]pyridine;1,7-dimethylpyrrolo[3,2-c]pyridine;1-methylbenzimidazole;1-methylnaphthalene;2-methyl-1,3-oxazole;5-methyl-1,2-oxazole;4-methylpyridazine;3-methylpyridine;1-methylquinolin-4-one;methylsulfonylmethane;2-methyl-1,3-thiazole?
The IUPAC name of acetonitrile;2,2-difluoropropane;1,4-dimethylindole;1,3-dimethylpyrrolo[3,2-c]pyridine;1,7-dimethylpyrrolo[3,2-c]pyridine;1-methylbenzimidazole;1-methylnaphthalene;2-methyl-1,3-oxazole;5-methyl-1,2-oxazole;4-methylpyridazine;3-methylpyridine;1-methylquinolin-4-one;methylsulfonylmethane;2-methyl-1,3-thiazole (CID 161293258) is acetonitrile;2,2-difluoropropane;1,4-dimethylindole;1,3-dimethylpyrrolo[3,2-c]pyridine;1,7-dimethylpyrrolo[3,2-c]pyridine;1-methylbenzimidazole;1-methylnaphthalene;2-methyl-1,3-oxazole;5-methyl-1,2-oxazole;4-methylpyridazine;3-methylpyridine;1-methylquinolin-4-one;methylsulfonylmethane;2-methyl-1,3-thiazole.
What is the SMILES notation for acetonitrile;2,2-difluoropropane;1,4-dimethylindole;1,3-dimethylpyrrolo[3,2-c]pyridine;1,7-dimethylpyrrolo[3,2-c]pyridine;1-methylbenzimidazole;1-methylnaphthalene;2-methyl-1,3-oxazole;5-methyl-1,2-oxazole;4-methylpyridazine;3-methylpyridine;1-methylquinolin-4-one;methylsulfonylmethane;2-methyl-1,3-thiazole?
The canonical SMILES for acetonitrile;2,2-difluoropropane;1,4-dimethylindole;1,3-dimethylpyrrolo[3,2-c]pyridine;1,7-dimethylpyrrolo[3,2-c]pyridine;1-methylbenzimidazole;1-methylnaphthalene;2-methyl-1,3-oxazole;5-methyl-1,2-oxazole;4-methylpyridazine;3-methylpyridine;1-methylquinolin-4-one;methylsulfonylmethane;2-methyl-1,3-thiazole is CC#N.CC(C)(F)F.CS(C)(=O)=O.Cc1cccc2c1ccn2C.Cc1cccc2ccccc12.Cc1cccnc1.Cc1ccnnc1.Cc1ccno1.Cc1cn(C)c2ccncc12.Cc1cncc2ccn(C)c12.Cc1ncco1.Cc1nccs1.Cn1ccc(=O)c2ccccc21.Cn1cnc2ccccc21.
What is the InChIKey of acetonitrile;2,2-difluoropropane;1,4-dimethylindole;1,3-dimethylpyrrolo[3,2-c]pyridine;1,7-dimethylpyrrolo[3,2-c]pyridine;1-methylbenzimidazole;1-methylnaphthalene;2-methyl-1,3-oxazole;5-methyl-1,2-oxazole;4-methylpyridazine;3-methylpyridine;1-methylquinolin-4-one;methylsulfonylmethane;2-methyl-1,3-thiazole?
The InChIKey is VGQGNTKMJKFOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10.C10H9NO.C10H11N.2C9H10N2.C8H8N2.C6H7N.C5H6N2.2C4H5NO.C4H5NS.C3H6F2.C2H3N.C2H6O2S/c1-9-5-4-7-10-6-2-3-8-11(9)10;1-11-7-6-10(12)8-4-2-3-5-9(8)11;1-8-4-3-5-10-9(8)6-7-11(10)2;1-7-6-11(2)9-3-4-10-5-8(7)9;1-7-5-10-6-8-3-4-11(2)9(7)8;1-10-6-9-7-4-2-3-5-8(7)10;1-6-3-2-4-7-5-6;1-5-2-3-6-7-4-5;1-4-5-2-3-6-4;1-4-2-3-5-6-4;1-4-5-2-3-6-4;1-3(2,4)5;1-2-3;1-5(2,3)4/h2-8H,1H3;2-7H,1H3;3-7H,1-2H3;2*3-6H,1-2H3;2-6H,1H3;2-5H,1H3;2-4H,1H3;3*2-3H,1H3;1-2H3;1H3;1-2H3.
What are the key properties of acetonitrile;2,2-difluoropropane;1,4-dimethylindole;1,3-dimethylpyrrolo[3,2-c]pyridine;1,7-dimethylpyrrolo[3,2-c]pyridine;1-methylbenzimidazole;1-methylnaphthalene;2-methyl-1,3-oxazole;5-methyl-1,2-oxazole;4-methylpyridazine;3-methylpyridine;1-methylquinolin-4-one;methylsulfonylmethane;2-methyl-1,3-thiazole?
acetonitrile;2,2-difluoropropane;1,4-dimethylindole;1,3-dimethylpyrrolo[3,2-c]pyridine;1,7-dimethylpyrrolo[3,2-c]pyridine;1-methylbenzimidazole;1-methylnaphthalene;2-methyl-1,3-oxazole;5-methyl-1,2-oxazole;4-methylpyridazine;3-methylpyridine;1-methylquinolin-4-one;methylsulfonylmethane;2-methyl-1,3-thiazole has a molecular weight of 1538.99 g/mol, XLogP of 19.95, 0 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;2,2-difluoropropane;1,4-dimethylindole;1,3-dimethylpyrrolo[3,2-c]pyridine;1,7-dimethylpyrrolo[3,2-c]pyridine;1-methylbenzimidazole;1-methylnaphthalene;2-methyl-1,3-oxazole;5-methyl-1,2-oxazole;4-methylpyridazine;3-methylpyridine;1-methylquinolin-4-one;methylsulfonylmethane;2-methyl-1,3-thiazole is sourced from PubChem (CID 161293258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).