4-tert-butyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carbonitrile;4-tert-butyl-6-fluoro-3,4-dihydro-2H-thiochromene 1,1-dioxide;4-tert-butyl-7-fluoro-3,4-dihydro-2H-thiochromene 1,1-dioxide;4-tert-butyl-8-methoxy-3,6-dimethyl-3,4-dihydro-2H-chromene;5-tert-butyl-2-methyl-4H-1,4-benzoxazin-3-one;4-tert-butyl-8-methyl-3,4-dihydro-2H-thiochromene 1,1-dioxide;4-tert-butyl-1-methyl-2-(3-methylbut-2-en-2-yl)benzimidazole;6-tert-butyl-1-(oxan-2-yl)indazole;3-(3-tert-butylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole;3-(5-tert-butyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyrimidine;methane

C146H200F2N14O13S4 — CID 157385651

About 4-tert-butyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carbonitrile;4-tert-butyl-6-fluoro-3,4-dihydro-2H-thiochromene 1,1-dioxide;4-tert-butyl-7-fluoro-3,4-dihydro-2H-thiochromene 1,1-dioxide;4-tert-butyl-8-methoxy-3,6-dimethyl-3,4-dihydro-2H-chromene;5-tert-butyl-2-methyl-4H-1,4-benzoxazin-3-one;4-tert-butyl-8-methyl-3,4-dihydro-2H-thiochromene 1,1-dioxide;4-tert-butyl-1-methyl-2-(3-methylbut-2-en-2-yl)benzimidazole;6-tert-butyl-1-(oxan-2-yl)indazole;3-(3-tert-butylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole;3-(5-tert-butyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyrimidine;methane

4-tert-butyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carbonitrile;4-tert-butyl-6-fluoro-3,4-dihydro-2H-thiochromene 1,1-dioxide;4-tert-butyl-7-fluoro-3,4-dihydro-2H-thiochromene 1,1-dioxide;4-tert-butyl-8-methoxy-3,6-dimethyl-3,4-dihydro-2H-chromene;5-tert-butyl-2-methyl-4H-1,4-benzoxazin-3-one;4-tert-butyl-8-methyl-3,4-dihydro-2H-thiochromene 1,1-dioxide;4-tert-butyl-1-methyl-2-(3-methylbut-2-en-2-yl)benzimidazole;6-tert-butyl-1-(oxan-2-yl)indazole;3-(3-tert-butylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole;3-(5-tert-butyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyrimidine;methane (PubChem CID 157385651) has the molecular formula C146H200F2N14O13S4 and a molecular weight of 2525.55 g/mol. Its IUPAC name is 4-tert-butyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carbonitrile;4-tert-butyl-6-fluoro-3,4-dihydro-2H-thiochromene 1,1-dioxide;4-tert-butyl-7-fluoro-3,4-dihydro-2H-thiochromene 1,1-dioxide;4-tert-butyl-8-methoxy-3,6-dimethyl-3,4-dihydro-2H-chromene;5-tert-butyl-2-methyl-4H-1,4-benzoxazin-3-one;4-tert-butyl-8-methyl-3,4-dihydro-2H-thiochromene 1,1-dioxide;4-tert-butyl-1-methyl-2-(3-methylbut-2-en-2-yl)benzimidazole;6-tert-butyl-1-(oxan-2-yl)indazole;3-(3-tert-butylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole;3-(5-tert-butyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyrimidine;methane.

Molecular Properties

• Compound Name: 4-tert-butyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carbonitrile;4-tert-butyl-6-fluoro-3,4-dihydro-2H-thiochromene 1,1-dioxide;4-tert-butyl-7-fluoro-3,4-dihydro-2H-thiochromene 1,1-dioxide;4-tert-butyl-8-methoxy-3,6-dimethyl-3,4-dihydro-2H-chromene;5-tert-butyl-2-methyl-4H-1,4-benzoxazin-3-one;4-tert-butyl-8-methyl-3,4-dihydro-2H-thiochromene 1,1-dioxide;4-tert-butyl-1-methyl-2-(3-methylbut-2-en-2-yl)benzimidazole;6-tert-butyl-1-(oxan-2-yl)indazole;3-(3-tert-butylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole;3-(5-tert-butyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyrimidine;methane
• PubChem CID: 157385651
• Molecular Formula: C146H200F2N14O13S4
• Molecular Weight: 2525.55 g/mol
• Exact Mass: 2523.43
• IUPAC Name: 4-tert-butyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carbonitrile;4-tert-butyl-6-fluoro-3,4-dihydro-2H-thiochromene 1,1-dioxide;4-tert-butyl-7-fluoro-3,4-dihydro-2H-thiochromene 1,1-dioxide;4-tert-butyl-8-methoxy-3,6-dimethyl-3,4-dihydro-2H-chromene;5-tert-butyl-2-methyl-4H-1,4-benzoxazin-3-one;4-tert-butyl-8-methyl-3,4-dihydro-2H-thiochromene 1,1-dioxide;4-tert-butyl-1-methyl-2-(3-methylbut-2-en-2-yl)benzimidazole;6-tert-butyl-1-(oxan-2-yl)indazole;3-(3-tert-butylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole;3-(5-tert-butyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyrimidine;methane
• SMILES: C.C.CC(C)(C)C1CCS(=O)(=O)c2cc(C#N)ccc21.CC(C)(C)C1CCS(=O)(=O)c2cc(F)ccc21.CC(C)(C)C1CCS(=O)(=O)c2ccc(F)cc21.CC(C)(C)c1[nH]ncc1-c1nnc2ncccn12.CC(C)(C)c1ccc2cnn(C3CCCCO3)c2c1.CC(C)(C)c1cccc(-c2cnc3n2CCC3)c1.CC(C)=C(C)c1nc2c(C(C)(C)C)cccc2n1C.CC1Oc2cccc(C(C)(C)C)c2NC1=O.COc1cc(C)cc2c1OCC(C)C2C(C)(C)C.Cc1cccc2c1S(=O)(=O)CCC2C(C)(C)C
• InChI: InChI=1S/C17H24N2.C16H22N2O.C16H20N2.C16H24O2.C14H17NO2S.C14H20O2S.2C13H17FO2S.C13H17NO2.C12H14N6.2CH4/c1-11(2)12(3)16-18-15-13(17(4,5)6)9-8-10-14(15)19(16)7;1-16(2,3)13-8-7-12-11-17-18(14(12)10-13)15-6-4-5-9-19-15;1-16(2,3)13-7-4-6-12(10-13)14-11-17-15-8-5-9-18(14)15;1-10-7-12-14(16(3,4)5)11(2)9-18-15(12)13(8-10)17-6;1-14(2,3)12-6-7-18(16,17)13-8-10(9-15)4-5-11(12)13;1-10-6-5-7-11-12(14(2,3)4)8-9-17(15,16)13(10)11;1-13(2,3)11-6-7-17(15,16)12-5-4-9(14)8-10(11)12;1-13(2,3)11-6-7-17(15,16)12-8-9(14)4-5-10(11)12;1-8-12(15)14-11-9(13(2,3)4)6-5-7-10(11)16-8;1-12(2,3)9-8(7-14-15-9)10-16-17-11-13-5-4-6-18(10)11;;/h8-10H,1-7H3;7-8,10-11,15H,4-6,9H2,1-3H3;4,6-7,10-11H,5,8-9H2,1-3H3;7-8,11,14H,9H2,1-6H3;4-5,8,12H,6-7H2,1-3H3;5-7,12H,8-9H2,1-4H3;2*4-5,8,11H,6-7H2,1-3H3;5-8H,1-4H3,(H,14,15);4-7H,1-3H3,(H,14,15);2*1H4
• InChIKey: BLJYRGDEBJAJLC-UHFFFAOYSA-N
• XLogP: 34.89
• TPSA: 351.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 25
• Rotatable Bonds: 5
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2525.55
LogP ≤ 5	34.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carbonitrile;4-tert-butyl-6-fluoro-3,4-dihydro-2H-thiochromene 1,1-dioxide;4-tert-butyl-7-fluoro-3,4-dihydro-2H-thiochromene 1,1-dioxide;4-tert-butyl-8-methoxy-3,6-dimethyl-3,4-dihydro-2H-chromene;5-tert-butyl-2-methyl-4H-1,4-benzoxazin-3-one;4-tert-butyl-8-methyl-3,4-dihydro-2H-thiochromene 1,1-dioxide;4-tert-butyl-1-methyl-2-(3-methylbut-2-en-2-yl)benzimidazole;6-tert-butyl-1-(oxan-2-yl)indazole;3-(3-tert-butylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole;3-(5-tert-butyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyrimidine;methane?

The IUPAC name of 4-tert-butyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carbonitrile;4-tert-butyl-6-fluoro-3,4-dihydro-2H-thiochromene 1,1-dioxide;4-tert-butyl-7-fluoro-3,4-dihydro-2H-thiochromene 1,1-dioxide;4-tert-butyl-8-methoxy-3,6-dimethyl-3,4-dihydro-2H-chromene;5-tert-butyl-2-methyl-4H-1,4-benzoxazin-3-one;4-tert-butyl-8-methyl-3,4-dihydro-2H-thiochromene 1,1-dioxide;4-tert-butyl-1-methyl-2-(3-methylbut-2-en-2-yl)benzimidazole;6-tert-butyl-1-(oxan-2-yl)indazole;3-(3-tert-butylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole;3-(5-tert-butyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyrimidine;methane (CID 157385651) is 4-tert-butyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carbonitrile;4-tert-butyl-6-fluoro-3,4-dihydro-2H-thiochromene 1,1-dioxide;4-tert-butyl-7-fluoro-3,4-dihydro-2H-thiochromene 1,1-dioxide;4-tert-butyl-8-methoxy-3,6-dimethyl-3,4-dihydro-2H-chromene;5-tert-butyl-2-methyl-4H-1,4-benzoxazin-3-one;4-tert-butyl-8-methyl-3,4-dihydro-2H-thiochromene 1,1-dioxide;4-tert-butyl-1-methyl-2-(3-methylbut-2-en-2-yl)benzimidazole;6-tert-butyl-1-(oxan-2-yl)indazole;3-(3-tert-butylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole;3-(5-tert-butyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyrimidine;methane.

What is the SMILES notation for 4-tert-butyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carbonitrile;4-tert-butyl-6-fluoro-3,4-dihydro-2H-thiochromene 1,1-dioxide;4-tert-butyl-7-fluoro-3,4-dihydro-2H-thiochromene 1,1-dioxide;4-tert-butyl-8-methoxy-3,6-dimethyl-3,4-dihydro-2H-chromene;5-tert-butyl-2-methyl-4H-1,4-benzoxazin-3-one;4-tert-butyl-8-methyl-3,4-dihydro-2H-thiochromene 1,1-dioxide;4-tert-butyl-1-methyl-2-(3-methylbut-2-en-2-yl)benzimidazole;6-tert-butyl-1-(oxan-2-yl)indazole;3-(3-tert-butylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole;3-(5-tert-butyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyrimidine;methane?

The canonical SMILES for 4-tert-butyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carbonitrile;4-tert-butyl-6-fluoro-3,4-dihydro-2H-thiochromene 1,1-dioxide;4-tert-butyl-7-fluoro-3,4-dihydro-2H-thiochromene 1,1-dioxide;4-tert-butyl-8-methoxy-3,6-dimethyl-3,4-dihydro-2H-chromene;5-tert-butyl-2-methyl-4H-1,4-benzoxazin-3-one;4-tert-butyl-8-methyl-3,4-dihydro-2H-thiochromene 1,1-dioxide;4-tert-butyl-1-methyl-2-(3-methylbut-2-en-2-yl)benzimidazole;6-tert-butyl-1-(oxan-2-yl)indazole;3-(3-tert-butylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole;3-(5-tert-butyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyrimidine;methane is C.C.CC(C)(C)C1CCS(=O)(=O)c2cc(C#N)ccc21.CC(C)(C)C1CCS(=O)(=O)c2cc(F)ccc21.CC(C)(C)C1CCS(=O)(=O)c2ccc(F)cc21.CC(C)(C)c1[nH]ncc1-c1nnc2ncccn12.CC(C)(C)c1ccc2cnn(C3CCCCO3)c2c1.CC(C)(C)c1cccc(-c2cnc3n2CCC3)c1.CC(C)=C(C)c1nc2c(C(C)(C)C)cccc2n1C.CC1Oc2cccc(C(C)(C)C)c2NC1=O.COc1cc(C)cc2c1OCC(C)C2C(C)(C)C.Cc1cccc2c1S(=O)(=O)CCC2C(C)(C)C.

What is the InChIKey of 4-tert-butyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carbonitrile;4-tert-butyl-6-fluoro-3,4-dihydro-2H-thiochromene 1,1-dioxide;4-tert-butyl-7-fluoro-3,4-dihydro-2H-thiochromene 1,1-dioxide;4-tert-butyl-8-methoxy-3,6-dimethyl-3,4-dihydro-2H-chromene;5-tert-butyl-2-methyl-4H-1,4-benzoxazin-3-one;4-tert-butyl-8-methyl-3,4-dihydro-2H-thiochromene 1,1-dioxide;4-tert-butyl-1-methyl-2-(3-methylbut-2-en-2-yl)benzimidazole;6-tert-butyl-1-(oxan-2-yl)indazole;3-(3-tert-butylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole;3-(5-tert-butyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyrimidine;methane?

The InChIKey is BLJYRGDEBJAJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2.C16H22N2O.C16H20N2.C16H24O2.C14H17NO2S.C14H20O2S.2C13H17FO2S.C13H17NO2.C12H14N6.2CH4/c1-11(2)12(3)16-18-15-13(17(4,5)6)9-8-10-14(15)19(16)7;1-16(2,3)13-8-7-12-11-17-18(14(12)10-13)15-6-4-5-9-19-15;1-16(2,3)13-7-4-6-12(10-13)14-11-17-15-8-5-9-18(14)15;1-10-7-12-14(16(3,4)5)11(2)9-18-15(12)13(8-10)17-6;1-14(2,3)12-6-7-18(16,17)13-8-10(9-15)4-5-11(12)13;1-10-6-5-7-11-12(14(2,3)4)8-9-17(15,16)13(10)11;1-13(2,3)11-6-7-17(15,16)12-5-4-9(14)8-10(11)12;1-13(2,3)11-6-7-17(15,16)12-8-9(14)4-5-10(11)12;1-8-12(15)14-11-9(13(2,3)4)6-5-7-10(11)16-8;1-12(2,3)9-8(7-14-15-9)10-16-17-11-13-5-4-6-18(10)11;;/h8-10H,1-7H3;7-8,10-11,15H,4-6,9H2,1-3H3;4,6-7,10-11H,5,8-9H2,1-3H3;7-8,11,14H,9H2,1-6H3;4-5,8,12H,6-7H2,1-3H3;5-7,12H,8-9H2,1-4H3;2*4-5,8,11H,6-7H2,1-3H3;5-8H,1-4H3,(H,14,15);4-7H,1-3H3,(H,14,15);2*1H4.

What are the key properties of 4-tert-butyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carbonitrile;4-tert-butyl-6-fluoro-3,4-dihydro-2H-thiochromene 1,1-dioxide;4-tert-butyl-7-fluoro-3,4-dihydro-2H-thiochromene 1,1-dioxide;4-tert-butyl-8-methoxy-3,6-dimethyl-3,4-dihydro-2H-chromene;5-tert-butyl-2-methyl-4H-1,4-benzoxazin-3-one;4-tert-butyl-8-methyl-3,4-dihydro-2H-thiochromene 1,1-dioxide;4-tert-butyl-1-methyl-2-(3-methylbut-2-en-2-yl)benzimidazole;6-tert-butyl-1-(oxan-2-yl)indazole;3-(3-tert-butylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole;3-(5-tert-butyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyrimidine;methane?

4-tert-butyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carbonitrile;4-tert-butyl-6-fluoro-3,4-dihydro-2H-thiochromene 1,1-dioxide;4-tert-butyl-7-fluoro-3,4-dihydro-2H-thiochromene 1,1-dioxide;4-tert-butyl-8-methoxy-3,6-dimethyl-3,4-dihydro-2H-chromene;5-tert-butyl-2-methyl-4H-1,4-benzoxazin-3-one;4-tert-butyl-8-methyl-3,4-dihydro-2H-thiochromene 1,1-dioxide;4-tert-butyl-1-methyl-2-(3-methylbut-2-en-2-yl)benzimidazole;6-tert-butyl-1-(oxan-2-yl)indazole;3-(3-tert-butylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole;3-(5-tert-butyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyrimidine;methane has a molecular weight of 2525.55 g/mol, XLogP of 34.89, 5 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carbonitrile;4-tert-butyl-6-fluoro-3,4-dihydro-2H-thiochromene 1,1-dioxide;4-tert-butyl-7-fluoro-3,4-dihydro-2H-thiochromene 1,1-dioxide;4-tert-butyl-8-methoxy-3,6-dimethyl-3,4-dihydro-2H-chromene;5-tert-butyl-2-methyl-4H-1,4-benzoxazin-3-one;4-tert-butyl-8-methyl-3,4-dihydro-2H-thiochromene 1,1-dioxide;4-tert-butyl-1-methyl-2-(3-methylbut-2-en-2-yl)benzimidazole;6-tert-butyl-1-(oxan-2-yl)indazole;3-(3-tert-butylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole;3-(5-tert-butyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyrimidine;methane is sourced from PubChem (CID 157385651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).