1-benzofuran;1-benzothiophene;1-tert-butyl-3-iodoindole;ethane;1H-indole;2-iodo-1-benzofuran;2-iodo-1-benzothiophene;3-iodo-1H-indole;sulfane

C62H57I4N3O2S3 — CID 158461560

IUPAC1-benzofuran;1-benzothiophene;1-tert-butyl-3-iodoindole;ethane;1H-indole;2-iodo-1-benzofuran;2-iodo-1-benzothiophene;3-iodo-1H-indole;sulfane
SMILESCC.CC(C)(C)n1cc(I)c2ccccc21.Ic1c[nH]c2ccccc12.Ic1cc2ccccc2o1.Ic1cc2ccccc2s1.S.c1ccc2[nH]ccc2c1.c1ccc2occc2c1.c1ccc2sccc2c1
InChIInChI=1S/C12H14IN.C8H6IN.C8H5IO.C8H5IS.C8H7N.C8H6O.C8H6S.C2H6.H2S/c1-12(2,3)14-8-10(13)9-6-4-5-7-11(9)14;9-7-5-10-8-4-2-1-3-6(7)8;2*9-8-5-6-3-1-2-4-7(6)10-8;3*1-2-4-8-7(3-1)5-6-9-8;1-2;/h4-8H,1-3H3;1-5,10H;2*1-5H;1-6,9H;2*1-6H;1-2H3;1H2
InChIKeyHFFVOUCXPGUGJY-UHFFFAOYSA-N
MW1479.97 g/mol
LogP21.96
Rot. Bonds

About 1-benzofuran;1-benzothiophene;1-tert-butyl-3-iodoindole;ethane;1H-indole;2-iodo-1-benzofuran;2-iodo-1-benzothiophene;3-iodo-1H-indole;sulfane

1-benzofuran;1-benzothiophene;1-tert-butyl-3-iodoindole;ethane;1H-indole;2-iodo-1-benzofuran;2-iodo-1-benzothiophene;3-iodo-1H-indole;sulfane (PubChem CID 158461560) has the molecular formula C62H57I4N3O2S3 and a molecular weight of 1479.97 g/mol. Its IUPAC name is 1-benzofuran;1-benzothiophene;1-tert-butyl-3-iodoindole;ethane;1H-indole;2-iodo-1-benzofuran;2-iodo-1-benzothiophene;3-iodo-1H-indole;sulfane.

Molecular Properties

Compound Name1-benzofuran;1-benzothiophene;1-tert-butyl-3-iodoindole;ethane;1H-indole;2-iodo-1-benzofuran;2-iodo-1-benzothiophene;3-iodo-1H-indole;sulfane
PubChem CID158461560
Molecular FormulaC62H57I4N3O2S3
Molecular Weight1479.97 g/mol
Exact Mass1478.98
IUPAC Name1-benzofuran;1-benzothiophene;1-tert-butyl-3-iodoindole;ethane;1H-indole;2-iodo-1-benzofuran;2-iodo-1-benzothiophene;3-iodo-1H-indole;sulfane
SMILESCC.CC(C)(C)n1cc(I)c2ccccc21.Ic1c[nH]c2ccccc12.Ic1cc2ccccc2o1.Ic1cc2ccccc2s1.S.c1ccc2[nH]ccc2c1.c1ccc2occc2c1.c1ccc2sccc2c1
InChIInChI=1S/C12H14IN.C8H6IN.C8H5IO.C8H5IS.C8H7N.C8H6O.C8H6S.C2H6.H2S/c1-12(2,3)14-8-10(13)9-6-4-5-7-11(9)14;9-7-5-10-8-4-2-1-3-6(7)8;2*9-8-5-6-3-1-2-4-7(6)10-8;3*1-2-4-8-7(3-1)5-6-9-8;1-2;/h4-8H,1-3H3;1-5,10H;2*1-5H;1-6,9H;2*1-6H;1-2H3;1H2
InChIKeyHFFVOUCXPGUGJY-UHFFFAOYSA-N
XLogP21.96
TPSA62.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001479.97
LogP ≤ 521.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-benzofuran;1-benzothiophene;1-tert-butyl-3-iodoindole;ethane;1H-indole;2-iodo-1-benzofuran;2-iodo-1-benzothiophene;3-iodo-1H-indole;sulfane with MolForge

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Related Compounds

cumene;5-fluoro-3-methyl-2-propan-2-yl-1H-indole;1-fluoro-3-(2-methylpropyl)benzene;1-fluoro-3-propan-2-ylbenzene;5-fluoro-2-propan-2-yl-1H-indole;3-methyl-2-propan-2-yl-1-benzofuran;3-methyl-2-propan-2-yl-1-benzothiophene;3-methyl-2-propan-2-ylfuran;3-methyl-2-propan-2-yl-1H-indole;3-methyl-2-propan-2-ylthiophene;3-methyl-2-propan-2-yl-5-(trifluoromethyl)-1H-indole;2-methylpropylbenzene;3-(2-methylpropyl)phenol;1-(2-methylpropyl)-3-(trifluoromethyl)benzene;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1-benzothiophene;2-propan-2-ylfuran;2-propan-2-yl-1H-indole;3-propan-2-ylphenol;2-propan-2-yl-3-(2-pyridin-4-ylethyl)-1H-indole;2-propan-2-ylthiophene;1-propan-2-yl-3-(trifluoromethyl)benzene
CID 158835435
2-(5-dibenzofuran-4-yl-1H-indol-3-yl)ethanamine;2-(5-thiophen-2-yl-1H-indol-3-yl)ethanamine;2-[5-[3-(trifluoromethyl)phenyl]-1H-indol-3-yl]ethanamine;trihydrochloride
CID 160348180
Bis(1-benzofuran-3-yl)-(1,1-difluoroethyl)phosphane;bis(1-benzothiophen-3-yl)-(1,1-difluoroethyl)phosphane;1,1-difluoroethyl-bis(furan-3-yl)phosphane;1,1-difluoroethyl-bis(1-methylindol-3-yl)phosphane;1,1-difluoroethyl-bis(1-methylpyrrol-3-yl)phosphane;1,1-difluoroethyl-di(thiophen-3-yl)phosphane
CID 167631421
1-benzofuran;1-benzothiophene;1H-indole
CID 67462302
1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-indole;2H-isoindole
CID 69494068
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
3-[2-(1,2-Dihydropyridin-6-yl)phenyl]-9-phenyl-6-[8-[2-[8-(2-pyridin-2-ylphenyl)dibenzofuran-2-yl]dibenzothiophen-4-yl]dibenzofuran-2-yl]carbazole
CID 118438845
5-[8-(1-Benzothiophen-2-yl)dibenzofuran-2-yl]-1-methylindole;2,8-bis(5-thiophen-2-ylthiophen-2-yl)dibenzofuran
CID 123292338
1-(furan-2-yl)-2-[3-(1-methylpyrrolidin-3-yl)-1H-indol-5-yl]ethanimine;4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]-N,N-dimethylcyclohexan-1-amine;4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]-N,N-dimethylcyclohex-3-en-1-amine
CID 123653830
2-[3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-5-yl]-1-(furan-2-yl)ethanimine;2-[3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-5-yl]-1-thiophen-2-ylethanimine;2-[3-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-1H-indol-5-yl]-1-thiophen-2-ylethanimine
CID 123724688
1-[2-(1-benzofuran-2-yl)-3-(2,3-dihydroindol-1-yl)-4-(3H-indol-2-yl)-1-benzothiophen-5-yl]-2H-isoindole
CID 141036926
2-[1-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-5-(furan-2-yl)-4-(1H-indol-2-yl)-6-thiophen-2-ylpyrimidin-2-yl]-1,3-thiazole
CID 141121032

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran;1-benzothiophene;1-tert-butyl-3-iodoindole;ethane;1H-indole;2-iodo-1-benzofuran;2-iodo-1-benzothiophene;3-iodo-1H-indole;sulfane?
The IUPAC name of 1-benzofuran;1-benzothiophene;1-tert-butyl-3-iodoindole;ethane;1H-indole;2-iodo-1-benzofuran;2-iodo-1-benzothiophene;3-iodo-1H-indole;sulfane (CID 158461560) is 1-benzofuran;1-benzothiophene;1-tert-butyl-3-iodoindole;ethane;1H-indole;2-iodo-1-benzofuran;2-iodo-1-benzothiophene;3-iodo-1H-indole;sulfane.
What is the SMILES notation for 1-benzofuran;1-benzothiophene;1-tert-butyl-3-iodoindole;ethane;1H-indole;2-iodo-1-benzofuran;2-iodo-1-benzothiophene;3-iodo-1H-indole;sulfane?
The canonical SMILES for 1-benzofuran;1-benzothiophene;1-tert-butyl-3-iodoindole;ethane;1H-indole;2-iodo-1-benzofuran;2-iodo-1-benzothiophene;3-iodo-1H-indole;sulfane is CC.CC(C)(C)n1cc(I)c2ccccc21.Ic1c[nH]c2ccccc12.Ic1cc2ccccc2o1.Ic1cc2ccccc2s1.S.c1ccc2[nH]ccc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.
What is the InChIKey of 1-benzofuran;1-benzothiophene;1-tert-butyl-3-iodoindole;ethane;1H-indole;2-iodo-1-benzofuran;2-iodo-1-benzothiophene;3-iodo-1H-indole;sulfane?
The InChIKey is HFFVOUCXPGUGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14IN.C8H6IN.C8H5IO.C8H5IS.C8H7N.C8H6O.C8H6S.C2H6.H2S/c1-12(2,3)14-8-10(13)9-6-4-5-7-11(9)14;9-7-5-10-8-4-2-1-3-6(7)8;2*9-8-5-6-3-1-2-4-7(6)10-8;3*1-2-4-8-7(3-1)5-6-9-8;1-2;/h4-8H,1-3H3;1-5,10H;2*1-5H;1-6,9H;2*1-6H;1-2H3;1H2.
What are the key properties of 1-benzofuran;1-benzothiophene;1-tert-butyl-3-iodoindole;ethane;1H-indole;2-iodo-1-benzofuran;2-iodo-1-benzothiophene;3-iodo-1H-indole;sulfane?
1-benzofuran;1-benzothiophene;1-tert-butyl-3-iodoindole;ethane;1H-indole;2-iodo-1-benzofuran;2-iodo-1-benzothiophene;3-iodo-1H-indole;sulfane has a molecular weight of 1479.97 g/mol, XLogP of 21.96, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran;1-benzothiophene;1-tert-butyl-3-iodoindole;ethane;1H-indole;2-iodo-1-benzofuran;2-iodo-1-benzothiophene;3-iodo-1H-indole;sulfane is sourced from PubChem (CID 158461560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).