ethane;5-methyl-1,3-benzodioxole;5-methyl-1-benzofuran;2-methyl-1-benzothiophene;5-methyl-1-benzothiophene;5-methyl-2,3-dihydro-1-benzofuran;6-methyl-1H-indene;4-methyl-1H-indole;5-methyl-1H-indole;6-methylisoquinoline;7-methylisoquinoline;7-methylquinoline;1,2,4-trimethylbenzene

C133H175N5O4S2 — CID 159913183

IUPACethane;5-methyl-1,3-benzodioxole;5-methyl-1-benzofuran;2-methyl-1-benzothiophene;5-methyl-1-benzothiophene;5-methyl-2,3-dihydro-1-benzofuran;6-methyl-1H-indene;4-methyl-1H-indole;5-methyl-1H-indole;6-methylisoquinoline;7-methylisoquinoline;7-methylquinoline;1,2,4-trimethylbenzene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1cc2ccccc2s1.Cc1ccc(C)c(C)c1.Cc1ccc2[nH]ccc2c1.Cc1ccc2c(c1)CC=C2.Cc1ccc2c(c1)CCO2.Cc1ccc2c(c1)OCO2.Cc1ccc2cccnc2c1.Cc1ccc2ccncc2c1.Cc1ccc2cnccc2c1.Cc1ccc2occc2c1.Cc1ccc2sccc2c1.Cc1cccc2[nH]ccc12
InChIInChI=1S/3C10H9N.C10H10.2C9H9N.C9H10O.C9H8O.2C9H8S.C9H12.C8H8O2.11C2H6/c1-8-2-3-10-7-11-5-4-9(10)6-8;1-8-2-3-9-4-5-11-7-10(9)6-8;1-8-4-5-9-3-2-6-11-10(9)7-8;1-8-5-6-9-3-2-4-10(9)7-8;1-7-2-3-9-8(6-7)4-5-10-9;1-7-3-2-4-9-8(7)5-6-10-9;3*1-7-2-3-9-8(6-7)4-5-10-9;1-7-6-8-4-2-3-5-9(8)10-7;1-7-4-5-8(2)9(3)6-7;1-6-2-3-7-8(4-6)10-5-9-7;11*1-2/h3*2-7H,1H3;2-3,5-7H,4H2,1H3;2*2-6,10H,1H3;2-3,6H,4-5H2,1H3;3*2-6H,1H3;4-6H,1-3H3;2-4H,5H2,1H3;11*1-2H3
InChIKeyNXLBYMPITQUAEY-UHFFFAOYSA-N
MW1972.03 g/mol
LogP41.86
Rot. Bonds

About ethane;5-methyl-1,3-benzodioxole;5-methyl-1-benzofuran;2-methyl-1-benzothiophene;5-methyl-1-benzothiophene;5-methyl-2,3-dihydro-1-benzofuran;6-methyl-1H-indene;4-methyl-1H-indole;5-methyl-1H-indole;6-methylisoquinoline;7-methylisoquinoline;7-methylquinoline;1,2,4-trimethylbenzene

ethane;5-methyl-1,3-benzodioxole;5-methyl-1-benzofuran;2-methyl-1-benzothiophene;5-methyl-1-benzothiophene;5-methyl-2,3-dihydro-1-benzofuran;6-methyl-1H-indene;4-methyl-1H-indole;5-methyl-1H-indole;6-methylisoquinoline;7-methylisoquinoline;7-methylquinoline;1,2,4-trimethylbenzene (PubChem CID 159913183) has the molecular formula C133H175N5O4S2 and a molecular weight of 1972.03 g/mol. Its IUPAC name is ethane;5-methyl-1,3-benzodioxole;5-methyl-1-benzofuran;2-methyl-1-benzothiophene;5-methyl-1-benzothiophene;5-methyl-2,3-dihydro-1-benzofuran;6-methyl-1H-indene;4-methyl-1H-indole;5-methyl-1H-indole;6-methylisoquinoline;7-methylisoquinoline;7-methylquinoline;1,2,4-trimethylbenzene.

Molecular Properties

Compound Nameethane;5-methyl-1,3-benzodioxole;5-methyl-1-benzofuran;2-methyl-1-benzothiophene;5-methyl-1-benzothiophene;5-methyl-2,3-dihydro-1-benzofuran;6-methyl-1H-indene;4-methyl-1H-indole;5-methyl-1H-indole;6-methylisoquinoline;7-methylisoquinoline;7-methylquinoline;1,2,4-trimethylbenzene
PubChem CID159913183
Molecular FormulaC133H175N5O4S2
Molecular Weight1972.03 g/mol
Exact Mass1970.31
IUPAC Nameethane;5-methyl-1,3-benzodioxole;5-methyl-1-benzofuran;2-methyl-1-benzothiophene;5-methyl-1-benzothiophene;5-methyl-2,3-dihydro-1-benzofuran;6-methyl-1H-indene;4-methyl-1H-indole;5-methyl-1H-indole;6-methylisoquinoline;7-methylisoquinoline;7-methylquinoline;1,2,4-trimethylbenzene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1cc2ccccc2s1.Cc1ccc(C)c(C)c1.Cc1ccc2[nH]ccc2c1.Cc1ccc2c(c1)CC=C2.Cc1ccc2c(c1)CCO2.Cc1ccc2c(c1)OCO2.Cc1ccc2cccnc2c1.Cc1ccc2ccncc2c1.Cc1ccc2cnccc2c1.Cc1ccc2occc2c1.Cc1ccc2sccc2c1.Cc1cccc2[nH]ccc12
InChIInChI=1S/3C10H9N.C10H10.2C9H9N.C9H10O.C9H8O.2C9H8S.C9H12.C8H8O2.11C2H6/c1-8-2-3-10-7-11-5-4-9(10)6-8;1-8-2-3-9-4-5-11-7-10(9)6-8;1-8-4-5-9-3-2-6-11-10(9)7-8;1-8-5-6-9-3-2-4-10(9)7-8;1-7-2-3-9-8(6-7)4-5-10-9;1-7-3-2-4-9-8(7)5-6-10-9;3*1-7-2-3-9-8(6-7)4-5-10-9;1-7-6-8-4-2-3-5-9(8)10-7;1-7-4-5-8(2)9(3)6-7;1-6-2-3-7-8(4-6)10-5-9-7;11*1-2/h3*2-7H,1H3;2-3,5-7H,4H2,1H3;2*2-6,10H,1H3;2-3,6H,4-5H2,1H3;3*2-6H,1H3;4-6H,1-3H3;2-4H,5H2,1H3;11*1-2H3
InChIKeyNXLBYMPITQUAEY-UHFFFAOYSA-N
XLogP41.86
TPSA111.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms144
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001972.03
LogP ≤ 541.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethane;5-methyl-1,3-benzodioxole;5-methyl-1-benzofuran;2-methyl-1-benzothiophene;5-methyl-1-benzothiophene;5-methyl-2,3-dihydro-1-benzofuran;6-methyl-1H-indene;4-methyl-1H-indole;5-methyl-1H-indole;6-methylisoquinoline;7-methylisoquinoline;7-methylquinoline;1,2,4-trimethylbenzene with MolForge

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Related Compounds

4-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,3-benzodioxole;4-tert-butyl-1-benzofuran;5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;7-tert-butyl-1-benzofuran;4-tert-butyl-1,3-benzothiazole;4-tert-butyl-2,1,3-benzoxadiazole;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;7-tert-butyl-5-fluoro-1-benzofuran;7-tert-butyl-1H-indole;2-tert-butyl-5-methylfuran;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butyl-5-(trifluoromethyl)furan;4-tert-butyl-2-(trifluoromethyl)thiophene;ethane
CID 157860503
cumene;1-ethyl-3-propan-2-ylpyridin-1-ium;4-methoxy-6-propan-2-yl-1,3-benzodioxole;2-methyl-4-propan-2-yl-1-(trifluoromethyl)benzene;3-propan-2-yl-1-benzothiophene;3-propan-2-yl-9H-fluorene;2-propan-2-ylfuran;3-propan-2-yl-1H-indole;bis(1-propan-2-ylnaphthalene);2-propan-2-ylthiophene;1-propan-2-yl-4-(trifluoromethyl)benzene;1,2,3-trimethoxy-5-propan-2-ylbenzene
CID 158087539
cumene;1-ethyl-3-propan-2-ylpyridin-1-ium;1-fluoro-2-methyl-4-propan-2-ylbenzene;4-methoxy-6-propan-2-yl-1,3-benzodioxole;2-methyl-4-propan-2-ylphenol;2-methyl-4-propan-2-yl-1-(trifluoromethyl)benzene;3-propan-2-yl-1-benzothiophene;3-propan-2-yl-9H-fluorene;2-propan-2-ylfuran;3-propan-2-yl-1H-indole;bis(1-propan-2-ylnaphthalene);2-propan-2-ylthiophene;1-propan-2-yl-4-(trifluoromethyl)benzene;1,2,3-trimethoxy-5-propan-2-ylbenzene
CID 158356123
3-ethyl-5-(2-methylpropyl)-1,3-benzoxazol-2-one;2-methyl-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;1-methyl-7-(2-methylpropyl)-3,4-dihydroquinolin-2-one;5-(2-methylpropyl)-1-benzothiophene;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;7-(2-methylpropyl)-3,4-dihydro-2H-isoquinolin-1-one;7-(2-methylpropyl)-3,4-dihydro-1H-quinolin-2-one;5-(2-methylpropyl)-1H-indole;5-(2-methylpropyl)-3-propan-2-yl-1,3-benzoxazol-2-one;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine
CID 159177362
4-tert-butyl-1,3-benzodioxole;4-tert-butyl-1-benzofuran;5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;7-tert-butyl-1-benzofuran;7-tert-butyl-2,3-dihydro-1-benzofuran;7-tert-butyl-5-fluoro-1-benzofuran;7-tert-butyl-1H-indole;2-tert-butyl-5-methylfuran;2-tert-butyl-1-methylindole;3-tert-butyl-1-methylindole;4-tert-butyl-1-methylindole;5-tert-butyl-1-methylindole;7-tert-butyl-1-methylindole;2-tert-butyl-5-(trifluoromethyl)furan;4-tert-butyl-2-(trifluoromethyl)thiophene
CID 159644134
1,3-benzodioxol-4-ylmethanamine;1-benzofuran-5-ylmethanamine;1-benzothiophen-5-ylmethanamine;2,3-dihydro-1-benzofuran-5-ylmethanamine;2,3-dihydro-1H-inden-5-ylmethanamine;(2,3-dimethylphenyl)methanamine;(2,6-dimethylphenyl)methanamine;(3,4-dimethylphenyl)methanamine;1H-indol-4-ylmethanamine;1H-indol-5-ylmethanamine;(2-methoxy-6-methylphenyl)methanamine;(3-methoxy-5-methylphenyl)methanamine;(4-methylsulfonylphenyl)methanamine;[2-methyl-3-(trifluoromethyl)phenyl]methanamine;[4-methyl-3-(trifluoromethyl)phenyl]methanamine;naphthalen-2-ylmethanamine
CID 161881455
2,2-dimethylbutane;1,4-dimethylcyclohexane;1-ethyl-3,5-difluorobenzene;3-ethyl-1H-indole;2-ethylnaphthalene;3-ethylthiophene;2-methoxy-5-methylphenol;1-methoxypropane;2-methyl-1-benzofuran;1-methyl-4-methylsulfanylbenzene;3-methyloxolane;1-methyl-4-(trifluoromethyl)benzene
CID 161883381
1-tert-butyl-4-propan-2-ylbenzene;1,2-difluoro-4-propan-2-ylbenzene;2,4-difluoro-1-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;bis(1-methyl-4-propan-2-ylbenzene);1-methyl-6-propan-2-ylindazole;1-methyl-4-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrazole;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;1-(oxan-2-yl)-4-propan-2-ylpyrazole;5-propan-2-yl-1,3-benzodioxole;2-propan-2-ylfuran;3-propan-2-ylfuran;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylthiophene;3-propan-2-ylthiophene
CID 164988231
tert-butylbenzene;1-tert-butylcyclopenta-1,3-diene;tris(2-tert-butylcyclopenta-1,3-diene);4-tert-butyl-1,1-difluorocyclohexane;bis(2-tert-butylfuran);3-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;2-tert-butylnaphthalene;1-tert-butylpiperidine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;5-tert-butyl-3H-pyrrole;6-tert-butylquinoline;2-tert-butylthiophene
CID 165007738
4-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,3-benzodioxole;4-tert-butyl-1-benzofuran;5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;7-tert-butyl-1-benzofuran;4-tert-butyl-1,3-benzothiazole;4-tert-butyl-2,1,3-benzoxadiazole;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;7-tert-butyl-5-fluoro-1-benzofuran;7-tert-butyl-1H-indole;2-tert-butyl-5-methylfuran;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butyl-5-(trifluoromethyl)furan;4-tert-butyl-2-(trifluoromethyl)thiophene;ethane;methane
CID 167593988
2-[[2-[2-[2-[2-[4-(furan-2-yl)-3-thiophen-2-yl-1H-pyrrol-2-yl]-3-pyridinyl]-1H-indol-3-yl]-1-benzofuran-3-yl]phenyl]sulfanyl-phenylmethyl]-3-isoquinolin-1-ylquinoline
CID 91399156
2-[[2-[2-[2-[2-[3-(furan-2-yl)-5-naphthalen-1-yl-4-(1H-pyrrol-2-yl)-2-thiophen-2-ylphenyl]-3-pyridinyl]-1H-indol-3-yl]-1-benzofuran-3-yl]phenyl]sulfanyl-phenylmethyl]-3-isoquinolin-1-ylquinoline
CID 123289308

Frequently Asked Questions

What is the IUPAC name of ethane;5-methyl-1,3-benzodioxole;5-methyl-1-benzofuran;2-methyl-1-benzothiophene;5-methyl-1-benzothiophene;5-methyl-2,3-dihydro-1-benzofuran;6-methyl-1H-indene;4-methyl-1H-indole;5-methyl-1H-indole;6-methylisoquinoline;7-methylisoquinoline;7-methylquinoline;1,2,4-trimethylbenzene?
The IUPAC name of ethane;5-methyl-1,3-benzodioxole;5-methyl-1-benzofuran;2-methyl-1-benzothiophene;5-methyl-1-benzothiophene;5-methyl-2,3-dihydro-1-benzofuran;6-methyl-1H-indene;4-methyl-1H-indole;5-methyl-1H-indole;6-methylisoquinoline;7-methylisoquinoline;7-methylquinoline;1,2,4-trimethylbenzene (CID 159913183) is ethane;5-methyl-1,3-benzodioxole;5-methyl-1-benzofuran;2-methyl-1-benzothiophene;5-methyl-1-benzothiophene;5-methyl-2,3-dihydro-1-benzofuran;6-methyl-1H-indene;4-methyl-1H-indole;5-methyl-1H-indole;6-methylisoquinoline;7-methylisoquinoline;7-methylquinoline;1,2,4-trimethylbenzene.
What is the SMILES notation for ethane;5-methyl-1,3-benzodioxole;5-methyl-1-benzofuran;2-methyl-1-benzothiophene;5-methyl-1-benzothiophene;5-methyl-2,3-dihydro-1-benzofuran;6-methyl-1H-indene;4-methyl-1H-indole;5-methyl-1H-indole;6-methylisoquinoline;7-methylisoquinoline;7-methylquinoline;1,2,4-trimethylbenzene?
The canonical SMILES for ethane;5-methyl-1,3-benzodioxole;5-methyl-1-benzofuran;2-methyl-1-benzothiophene;5-methyl-1-benzothiophene;5-methyl-2,3-dihydro-1-benzofuran;6-methyl-1H-indene;4-methyl-1H-indole;5-methyl-1H-indole;6-methylisoquinoline;7-methylisoquinoline;7-methylquinoline;1,2,4-trimethylbenzene is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1cc2ccccc2s1.Cc1ccc(C)c(C)c1.Cc1ccc2[nH]ccc2c1.Cc1ccc2c(c1)CC=C2.Cc1ccc2c(c1)CCO2.Cc1ccc2c(c1)OCO2.Cc1ccc2cccnc2c1.Cc1ccc2ccncc2c1.Cc1ccc2cnccc2c1.Cc1ccc2occc2c1.Cc1ccc2sccc2c1.Cc1cccc2[nH]ccc12.
What is the InChIKey of ethane;5-methyl-1,3-benzodioxole;5-methyl-1-benzofuran;2-methyl-1-benzothiophene;5-methyl-1-benzothiophene;5-methyl-2,3-dihydro-1-benzofuran;6-methyl-1H-indene;4-methyl-1H-indole;5-methyl-1H-indole;6-methylisoquinoline;7-methylisoquinoline;7-methylquinoline;1,2,4-trimethylbenzene?
The InChIKey is NXLBYMPITQUAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/3C10H9N.C10H10.2C9H9N.C9H10O.C9H8O.2C9H8S.C9H12.C8H8O2.11C2H6/c1-8-2-3-10-7-11-5-4-9(10)6-8;1-8-2-3-9-4-5-11-7-10(9)6-8;1-8-4-5-9-3-2-6-11-10(9)7-8;1-8-5-6-9-3-2-4-10(9)7-8;1-7-2-3-9-8(6-7)4-5-10-9;1-7-3-2-4-9-8(7)5-6-10-9;3*1-7-2-3-9-8(6-7)4-5-10-9;1-7-6-8-4-2-3-5-9(8)10-7;1-7-4-5-8(2)9(3)6-7;1-6-2-3-7-8(4-6)10-5-9-7;11*1-2/h3*2-7H,1H3;2-3,5-7H,4H2,1H3;2*2-6,10H,1H3;2-3,6H,4-5H2,1H3;3*2-6H,1H3;4-6H,1-3H3;2-4H,5H2,1H3;11*1-2H3.
What are the key properties of ethane;5-methyl-1,3-benzodioxole;5-methyl-1-benzofuran;2-methyl-1-benzothiophene;5-methyl-1-benzothiophene;5-methyl-2,3-dihydro-1-benzofuran;6-methyl-1H-indene;4-methyl-1H-indole;5-methyl-1H-indole;6-methylisoquinoline;7-methylisoquinoline;7-methylquinoline;1,2,4-trimethylbenzene?
ethane;5-methyl-1,3-benzodioxole;5-methyl-1-benzofuran;2-methyl-1-benzothiophene;5-methyl-1-benzothiophene;5-methyl-2,3-dihydro-1-benzofuran;6-methyl-1H-indene;4-methyl-1H-indole;5-methyl-1H-indole;6-methylisoquinoline;7-methylisoquinoline;7-methylquinoline;1,2,4-trimethylbenzene has a molecular weight of 1972.03 g/mol, XLogP of 41.86, 0 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-methyl-1,3-benzodioxole;5-methyl-1-benzofuran;2-methyl-1-benzothiophene;5-methyl-1-benzothiophene;5-methyl-2,3-dihydro-1-benzofuran;6-methyl-1H-indene;4-methyl-1H-indole;5-methyl-1H-indole;6-methylisoquinoline;7-methylisoquinoline;7-methylquinoline;1,2,4-trimethylbenzene is sourced from PubChem (CID 159913183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).