ethane;5-methyl-1-benzofuran;4-methyl-2,1,3-benzothiadiazole;3-methyl-1-benzothiophene;6-methylchromen-2-one;1-methylcyclopenta-1,3-diene;5-methyl-2,3-dihydro-1,4-benzodioxine;3-methyl-1H-indene;4-methyl-1H-indene;5-methyl-1H-indene;1-methyl-2H-pyrrol-1-ium;8-methylquinoline;2-methylthiophene;toluene

C133H187N4O5S3+ — CID 160551640

IUPACethane;5-methyl-1-benzofuran;4-methyl-2,1,3-benzothiadiazole;3-methyl-1-benzothiophene;6-methylchromen-2-one;1-methylcyclopenta-1,3-diene;5-methyl-2,3-dihydro-1,4-benzodioxine;3-methyl-1H-indene;4-methyl-1H-indene;5-methyl-1H-indene;1-methyl-2H-pyrrol-1-ium;8-methylquinoline;2-methylthiophene;toluene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC1=CC=CC1.CC1=CCc2ccccc21.C[N+]1=CC=CC1.Cc1ccc2c(c1)C=CC2.Cc1ccc2oc(=O)ccc2c1.Cc1ccc2occc2c1.Cc1cccc2c1C=CC2.Cc1cccc2c1OCCO2.Cc1cccc2cccnc12.Cc1cccc2nsnc12.Cc1ccccc1.Cc1cccs1.Cc1csc2ccccc12
InChIInChI=1S/C10H9N.C10H8O2.3C10H10.C9H10O2.C9H8O.C9H8S.C7H6N2S.C7H8.C6H8.C5H8N.C5H6S.13C2H6/c1-8-4-2-5-9-6-3-7-11-10(8)9;1-7-2-4-9-8(6-7)3-5-10(11)12-9;1-8-4-2-5-9-6-3-7-10(8)9;1-8-5-6-9-3-2-4-10(9)7-8;1-8-6-7-9-4-2-3-5-10(8)9;1-7-3-2-4-8-9(7)11-6-5-10-8;1-7-2-3-9-8(6-7)4-5-10-9;1-7-6-10-9-5-3-2-4-8(7)9;1-5-3-2-4-6-7(5)9-10-8-6;1-7-5-3-2-4-6-7;2*1-6-4-2-3-5-6;1-5-3-2-4-6-5;13*1-2/h2-7H,1H3;2-6H,1H3;2-5,7H,6H2,1H3;2,4-7H,3H2,1H3;2-6H,7H2,1H3;2-4H,5-6H2,1H3;2*2-6H,1H3;2-4H,1H3;2-6H,1H3;2*2-4H,5H2,1H3;2-4H,1H3;13*1-2H3/q;;;;;;;;;;;+1;;;;;;;;;;;;;;
InChIKeyODRYZCSCHBXUKH-UHFFFAOYSA-N
MW2018.18 g/mol
LogP41.69
Rot. Bonds

About ethane;5-methyl-1-benzofuran;4-methyl-2,1,3-benzothiadiazole;3-methyl-1-benzothiophene;6-methylchromen-2-one;1-methylcyclopenta-1,3-diene;5-methyl-2,3-dihydro-1,4-benzodioxine;3-methyl-1H-indene;4-methyl-1H-indene;5-methyl-1H-indene;1-methyl-2H-pyrrol-1-ium;8-methylquinoline;2-methylthiophene;toluene

ethane;5-methyl-1-benzofuran;4-methyl-2,1,3-benzothiadiazole;3-methyl-1-benzothiophene;6-methylchromen-2-one;1-methylcyclopenta-1,3-diene;5-methyl-2,3-dihydro-1,4-benzodioxine;3-methyl-1H-indene;4-methyl-1H-indene;5-methyl-1H-indene;1-methyl-2H-pyrrol-1-ium;8-methylquinoline;2-methylthiophene;toluene (PubChem CID 160551640) has the molecular formula C133H187N4O5S3+ and a molecular weight of 2018.18 g/mol. Its IUPAC name is ethane;5-methyl-1-benzofuran;4-methyl-2,1,3-benzothiadiazole;3-methyl-1-benzothiophene;6-methylchromen-2-one;1-methylcyclopenta-1,3-diene;5-methyl-2,3-dihydro-1,4-benzodioxine;3-methyl-1H-indene;4-methyl-1H-indene;5-methyl-1H-indene;1-methyl-2H-pyrrol-1-ium;8-methylquinoline;2-methylthiophene;toluene.

Molecular Properties

Compound Nameethane;5-methyl-1-benzofuran;4-methyl-2,1,3-benzothiadiazole;3-methyl-1-benzothiophene;6-methylchromen-2-one;1-methylcyclopenta-1,3-diene;5-methyl-2,3-dihydro-1,4-benzodioxine;3-methyl-1H-indene;4-methyl-1H-indene;5-methyl-1H-indene;1-methyl-2H-pyrrol-1-ium;8-methylquinoline;2-methylthiophene;toluene
PubChem CID160551640
Molecular FormulaC133H187N4O5S3+
Molecular Weight2018.18 g/mol
Exact Mass2016.37
IUPAC Nameethane;5-methyl-1-benzofuran;4-methyl-2,1,3-benzothiadiazole;3-methyl-1-benzothiophene;6-methylchromen-2-one;1-methylcyclopenta-1,3-diene;5-methyl-2,3-dihydro-1,4-benzodioxine;3-methyl-1H-indene;4-methyl-1H-indene;5-methyl-1H-indene;1-methyl-2H-pyrrol-1-ium;8-methylquinoline;2-methylthiophene;toluene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC1=CC=CC1.CC1=CCc2ccccc21.C[N+]1=CC=CC1.Cc1ccc2c(c1)C=CC2.Cc1ccc2oc(=O)ccc2c1.Cc1ccc2occc2c1.Cc1cccc2c1C=CC2.Cc1cccc2c1OCCO2.Cc1cccc2cccnc12.Cc1cccc2nsnc12.Cc1ccccc1.Cc1cccs1.Cc1csc2ccccc12
InChIInChI=1S/C10H9N.C10H8O2.3C10H10.C9H10O2.C9H8O.C9H8S.C7H6N2S.C7H8.C6H8.C5H8N.C5H6S.13C2H6/c1-8-4-2-5-9-6-3-7-11-10(8)9;1-7-2-4-9-8(6-7)3-5-10(11)12-9;1-8-4-2-5-9-6-3-7-10(8)9;1-8-5-6-9-3-2-4-10(9)7-8;1-8-6-7-9-4-2-3-5-10(8)9;1-7-3-2-4-8-9(7)11-6-5-10-8;1-7-2-3-9-8(6-7)4-5-10-9;1-7-6-10-9-5-3-2-4-8(7)9;1-5-3-2-4-6-7(5)9-10-8-6;1-7-5-3-2-4-6-7;2*1-6-4-2-3-5-6;1-5-3-2-4-6-5;13*1-2/h2-7H,1H3;2-6H,1H3;2-5,7H,6H2,1H3;2,4-7H,3H2,1H3;2-6H,7H2,1H3;2-4H,5-6H2,1H3;2*2-6H,1H3;2-4H,1H3;2-6H,1H3;2*2-4H,5H2,1H3;2-4H,1H3;13*1-2H3/q;;;;;;;;;;;+1;;;;;;;;;;;;;;
InChIKeyODRYZCSCHBXUKH-UHFFFAOYSA-N
XLogP41.69
TPSA103.49 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms145
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002018.18
LogP ≤ 541.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze ethane;5-methyl-1-benzofuran;4-methyl-2,1,3-benzothiadiazole;3-methyl-1-benzothiophene;6-methylchromen-2-one;1-methylcyclopenta-1,3-diene;5-methyl-2,3-dihydro-1,4-benzodioxine;3-methyl-1H-indene;4-methyl-1H-indene;5-methyl-1H-indene;1-methyl-2H-pyrrol-1-ium;8-methylquinoline;2-methylthiophene;toluene with MolForge

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Related Compounds

20-(4-Methoxyphenyl)-18-methyl-10-oxa-17-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;17-methyl-20-(9-phenylcarbazol-3-yl)-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;15-methyl-20-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-10-thia-18-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;12-(9-phenylcarbazol-2-yl)-23-oxa-4-azahexacyclo[12.11.0.02,11.05,10.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene
CID 160627340
3-[10-(20-Oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-16-yl)anthracen-9-yl]-1,10-phenanthroline
CID 124097681
19-([1]Benzothiolo[3,2-c]pyridin-4-yl)-3-oxa-19-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),20,22,24,27-tridecaene
CID 135232324
(Z)-but-2-ene-1-thiol;3-[5-[3-(7-dibenzothiophen-2-yldibenzofuran-2-yl)-5-(3,4-dihydrocarbazol-9-yl)phenyl]-2-pyridinyl]-9-phenylcarbazole
CID 145179884
9-[4-[3-[1-(4-Phenoxydibenzofuran-1-yl)dibenzothiophen-4-yl]oxyphenyl]cyclohexyl]-2-quinoxalin-2-ylcarbazole
CID 145563293
2-[3-Dibenzothiophen-2-yl-5-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)phenyl]-1,10-phenanthroline
CID 154600152
CID 157049770
CID 157049770
Benzene;2,6-dimethyl-1-benzofuran;2,6-dimethyl-1-benzothiophene;5,7-dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine;2,5-dimethylfuran;2,5-dimethylpyrazine;2,5-dimethylpyridine;2,5-dimethylthieno[3,2-b]furan;2,5-dimethylthieno[3,2-b]thiophene;2,5-dimethylthiophene;ethane;2-methyl-1-benzofuran;2-methyl-1-benzothiophene;2-methylnaphthalene;2-methylpyridine
CID 157125569
1-Methyldibenzofuran;4-methyldibenzofuran;1-methyldibenzothiophene;4-methyldibenzothiophene;9-methylphenanthrene;5-methyl-1,10-phenanthroline;2-methyltriphenylene
CID 157127210
12-Dibenzofuran-3-yl-23-oxahexacyclo[12.11.0.02,11.05,10.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene;15-dibenzothiophen-2-yl-10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;3-(11,21-dioxaoctacyclo[15.15.0.02,14.04,12.05,10.018,30.020,28.022,27]dotriaconta-1(17),2,4(12),5,7,9,13,15,18,20(28),22,24,26,29,31-pentadecaen-32-yl)pyridine;9-(3,5-diphenylphenyl)-3-(10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-20-yl)carbazole
CID 157132765
12-dibenzofuran-2-yl-7-phenyl-22-oxa-7-azahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;12-dibenzothiophen-4-yl-7-phenyl-22-oxa-7-azahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;4-[11-(3,5-diphenylphenyl)-7-phenyl-22-oxa-7-azahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1(13),2(10),3,5,8,11,14,16,18,20,23-undecaen-12-yl]-N,N-diphenylaniline;12-(4-methoxyphenyl)-16-phenyl-7-thia-16-azahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1,3,5,8,10,12,14,17,19,21,23-undecaene
CID 157136524
3-(20-dibenzofuran-2-yl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-16-yl)pyridine;9-phenyl-2-(17-phenyl-10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-20-yl)carbazole;N,N,21-triphenyl-20-(9-phenylcarbazol-3-yl)-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14(19),15,17,20-decaen-17-amine
CID 157149241

Frequently Asked Questions

What is the IUPAC name of ethane;5-methyl-1-benzofuran;4-methyl-2,1,3-benzothiadiazole;3-methyl-1-benzothiophene;6-methylchromen-2-one;1-methylcyclopenta-1,3-diene;5-methyl-2,3-dihydro-1,4-benzodioxine;3-methyl-1H-indene;4-methyl-1H-indene;5-methyl-1H-indene;1-methyl-2H-pyrrol-1-ium;8-methylquinoline;2-methylthiophene;toluene?
The IUPAC name of ethane;5-methyl-1-benzofuran;4-methyl-2,1,3-benzothiadiazole;3-methyl-1-benzothiophene;6-methylchromen-2-one;1-methylcyclopenta-1,3-diene;5-methyl-2,3-dihydro-1,4-benzodioxine;3-methyl-1H-indene;4-methyl-1H-indene;5-methyl-1H-indene;1-methyl-2H-pyrrol-1-ium;8-methylquinoline;2-methylthiophene;toluene (CID 160551640) is ethane;5-methyl-1-benzofuran;4-methyl-2,1,3-benzothiadiazole;3-methyl-1-benzothiophene;6-methylchromen-2-one;1-methylcyclopenta-1,3-diene;5-methyl-2,3-dihydro-1,4-benzodioxine;3-methyl-1H-indene;4-methyl-1H-indene;5-methyl-1H-indene;1-methyl-2H-pyrrol-1-ium;8-methylquinoline;2-methylthiophene;toluene.
What is the SMILES notation for ethane;5-methyl-1-benzofuran;4-methyl-2,1,3-benzothiadiazole;3-methyl-1-benzothiophene;6-methylchromen-2-one;1-methylcyclopenta-1,3-diene;5-methyl-2,3-dihydro-1,4-benzodioxine;3-methyl-1H-indene;4-methyl-1H-indene;5-methyl-1H-indene;1-methyl-2H-pyrrol-1-ium;8-methylquinoline;2-methylthiophene;toluene?
The canonical SMILES for ethane;5-methyl-1-benzofuran;4-methyl-2,1,3-benzothiadiazole;3-methyl-1-benzothiophene;6-methylchromen-2-one;1-methylcyclopenta-1,3-diene;5-methyl-2,3-dihydro-1,4-benzodioxine;3-methyl-1H-indene;4-methyl-1H-indene;5-methyl-1H-indene;1-methyl-2H-pyrrol-1-ium;8-methylquinoline;2-methylthiophene;toluene is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC1=CC=CC1.CC1=CCc2ccccc21.C[N+]1=CC=CC1.Cc1ccc2c(c1)C=CC2.Cc1ccc2oc(=O)ccc2c1.Cc1ccc2occc2c1.Cc1cccc2c1C=CC2.Cc1cccc2c1OCCO2.Cc1cccc2cccnc12.Cc1cccc2nsnc12.Cc1ccccc1.Cc1cccs1.Cc1csc2ccccc12.
What is the InChIKey of ethane;5-methyl-1-benzofuran;4-methyl-2,1,3-benzothiadiazole;3-methyl-1-benzothiophene;6-methylchromen-2-one;1-methylcyclopenta-1,3-diene;5-methyl-2,3-dihydro-1,4-benzodioxine;3-methyl-1H-indene;4-methyl-1H-indene;5-methyl-1H-indene;1-methyl-2H-pyrrol-1-ium;8-methylquinoline;2-methylthiophene;toluene?
The InChIKey is ODRYZCSCHBXUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N.C10H8O2.3C10H10.C9H10O2.C9H8O.C9H8S.C7H6N2S.C7H8.C6H8.C5H8N.C5H6S.13C2H6/c1-8-4-2-5-9-6-3-7-11-10(8)9;1-7-2-4-9-8(6-7)3-5-10(11)12-9;1-8-4-2-5-9-6-3-7-10(8)9;1-8-5-6-9-3-2-4-10(9)7-8;1-8-6-7-9-4-2-3-5-10(8)9;1-7-3-2-4-8-9(7)11-6-5-10-8;1-7-2-3-9-8(6-7)4-5-10-9;1-7-6-10-9-5-3-2-4-8(7)9;1-5-3-2-4-6-7(5)9-10-8-6;1-7-5-3-2-4-6-7;2*1-6-4-2-3-5-6;1-5-3-2-4-6-5;13*1-2/h2-7H,1H3;2-6H,1H3;2-5,7H,6H2,1H3;2,4-7H,3H2,1H3;2-6H,7H2,1H3;2-4H,5-6H2,1H3;2*2-6H,1H3;2-4H,1H3;2-6H,1H3;2*2-4H,5H2,1H3;2-4H,1H3;13*1-2H3/q;;;;;;;;;;;+1;;;;;;;;;;;;;;.
What are the key properties of ethane;5-methyl-1-benzofuran;4-methyl-2,1,3-benzothiadiazole;3-methyl-1-benzothiophene;6-methylchromen-2-one;1-methylcyclopenta-1,3-diene;5-methyl-2,3-dihydro-1,4-benzodioxine;3-methyl-1H-indene;4-methyl-1H-indene;5-methyl-1H-indene;1-methyl-2H-pyrrol-1-ium;8-methylquinoline;2-methylthiophene;toluene?
ethane;5-methyl-1-benzofuran;4-methyl-2,1,3-benzothiadiazole;3-methyl-1-benzothiophene;6-methylchromen-2-one;1-methylcyclopenta-1,3-diene;5-methyl-2,3-dihydro-1,4-benzodioxine;3-methyl-1H-indene;4-methyl-1H-indene;5-methyl-1H-indene;1-methyl-2H-pyrrol-1-ium;8-methylquinoline;2-methylthiophene;toluene has a molecular weight of 2018.18 g/mol, XLogP of 41.69, 0 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-methyl-1-benzofuran;4-methyl-2,1,3-benzothiadiazole;3-methyl-1-benzothiophene;6-methylchromen-2-one;1-methylcyclopenta-1,3-diene;5-methyl-2,3-dihydro-1,4-benzodioxine;3-methyl-1H-indene;4-methyl-1H-indene;5-methyl-1H-indene;1-methyl-2H-pyrrol-1-ium;8-methylquinoline;2-methylthiophene;toluene is sourced from PubChem (CID 160551640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).