1H-benzimidazole;1-benzofuran;1-benzothiophene;3,6-dihydro-2H-1,4-oxazine;5,6-dihydro-4H-1,3-thiazine;1,4-dioxane;1,4-dithiane;ethane;bis(1H-indole);indolizine;thiomorpholine

C111H210N8O4S5 — CID 160699400

IUPAC1H-benzimidazole;1-benzofuran;1-benzothiophene;3,6-dihydro-2H-1,4-oxazine;5,6-dihydro-4H-1,3-thiazine;1,4-dioxane;1,4-dithiane;ethane;bis(1H-indole);indolizine;thiomorpholine
SMILESC1=NCCCS1.C1=NCCOC1.C1COCCO1.C1CSCCN1.C1CSCCS1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1ccc2[nH]ccc2c1.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccn2cccc2c1
InChIInChI=1S/3C8H7N.C8H6O.C8H6S.C7H6N2.C4H7NO.C4H9NS.C4H7NS.C4H8O2.C4H8S2.22C2H6/c1-2-6-9-7-3-5-8(9)4-1;4*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;2*1-3-6-4-2-5-1;1-2-5-4-6-3-1;2*1-2-6-4-3-5-1;22*1-2/h1-7H;2*1-6,9H;2*1-6H;1-5H,(H,8,9);1H,2-4H2;5H,1-4H2;4H,1-3H2;2*1-4H2;22*1-2H3
InChIKeyRQKNWEATVAYVDL-UHFFFAOYSA-N
MW1881.29 g/mol
LogP38.81
Rot. Bonds

About 1H-benzimidazole;1-benzofuran;1-benzothiophene;3,6-dihydro-2H-1,4-oxazine;5,6-dihydro-4H-1,3-thiazine;1,4-dioxane;1,4-dithiane;ethane;bis(1H-indole);indolizine;thiomorpholine

1H-benzimidazole;1-benzofuran;1-benzothiophene;3,6-dihydro-2H-1,4-oxazine;5,6-dihydro-4H-1,3-thiazine;1,4-dioxane;1,4-dithiane;ethane;bis(1H-indole);indolizine;thiomorpholine (PubChem CID 160699400) has the molecular formula C111H210N8O4S5 and a molecular weight of 1881.29 g/mol. Its IUPAC name is 1H-benzimidazole;1-benzofuran;1-benzothiophene;3,6-dihydro-2H-1,4-oxazine;5,6-dihydro-4H-1,3-thiazine;1,4-dioxane;1,4-dithiane;ethane;bis(1H-indole);indolizine;thiomorpholine.

Molecular Properties

Compound Name1H-benzimidazole;1-benzofuran;1-benzothiophene;3,6-dihydro-2H-1,4-oxazine;5,6-dihydro-4H-1,3-thiazine;1,4-dioxane;1,4-dithiane;ethane;bis(1H-indole);indolizine;thiomorpholine
PubChem CID160699400
Molecular FormulaC111H210N8O4S5
Molecular Weight1881.29 g/mol
Exact Mass1879.51
IUPAC Name1H-benzimidazole;1-benzofuran;1-benzothiophene;3,6-dihydro-2H-1,4-oxazine;5,6-dihydro-4H-1,3-thiazine;1,4-dioxane;1,4-dithiane;ethane;bis(1H-indole);indolizine;thiomorpholine
SMILESC1=NCCCS1.C1=NCCOC1.C1COCCO1.C1CSCCN1.C1CSCCS1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1ccc2[nH]ccc2c1.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccn2cccc2c1
InChIInChI=1S/3C8H7N.C8H6O.C8H6S.C7H6N2.C4H7NO.C4H9NS.C4H7NS.C4H8O2.C4H8S2.22C2H6/c1-2-6-9-7-3-5-8(9)4-1;4*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;2*1-3-6-4-2-5-1;1-2-5-4-6-3-1;2*1-2-6-4-3-5-1;22*1-2/h1-7H;2*1-6,9H;2*1-6H;1-5H,(H,8,9);1H,2-4H2;5H,1-4H2;4H,1-3H2;2*1-4H2;22*1-2H3
InChIKeyRQKNWEATVAYVDL-UHFFFAOYSA-N
XLogP38.81
TPSA142.25 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001881.29
LogP ≤ 538.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 1H-benzimidazole;1-benzofuran;1-benzothiophene;3,6-dihydro-2H-1,4-oxazine;5,6-dihydro-4H-1,3-thiazine;1,4-dioxane;1,4-dithiane;ethane;bis(1H-indole);indolizine;thiomorpholine with MolForge

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Related Compounds

1H-benzimidazole;1-benzofuran;1-benzothiophene;5,6-dihydro-4H-1,3-thiazine;1,4-dioxane;1,4-dithiane;ethane;1H-indole;indolizine;thiomorpholine
CID 161090931
1H-benzimidazole;1-benzofuran;1-benzothiophene;ethane;bis(1H-indazole);1H-indene;1H-indole;naphthalene
CID 159812743
1-benzofuran;1-benzothiophene;1H-indole;methane
CID 159295351
2-benzofuran;1-benzothiophene;ethane;indolizine
CID 145202005
1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;5,6-dihydro-4H-cyclopenta[b]furan;5,6-dihydro-4H-cyclopenta[b]thiophene;ethane;1H-indole;[1,3]oxazolo[4,5-b]pyridine;1,4,5,6-tetrahydrocyclopenta[b]pyrrole
CID 159656983
1-benzofuran;1-benzothiophene;ethane;1H-indene;heptakis(2-methylpropane);morpholine;oxane;bis(piperidine)
CID 159588577
1H-benzimidazole;1-benzofuran;1-benzothiophene;2H-benzotriazole;1H-imidazo[4,5-b]pyridine;3H-imidazo[4,5-c]pyridine;1H-indazole;1H-indole;1H-pyrazolo[4,5-b]pyridine;1H-pyrazolo[5,4-b]pyridine;1H-pyrazolo[4,5-c]pyridine;1H-pyrazolo[5,4-c]pyridine;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[3,2-b]pyridine;1H-pyrrolo[2,3-c]pyridine;1H-pyrrolo[3,2-c]pyridine
CID 158039060
azepane;1-benzofuran;1-benzothiophene;bicyclo[3.1.1]heptane;bicyclo[2.2.2]octane;cyclobutane;cycloheptane;cyclopentane;1,4-diazepane;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;2,3-dihydro-1H-indole;ethane;1H-indole;methane;nonadecakis(2-methylpropane);morpholine;oxane;1,4-oxazepane;piperazine;piperidine;propan-2-ylcyclopropane;pyrrolidine
CID 162037298
1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;tris(6H-cyclopenta[d]pyrimidine);furo[2,3-b]pyridine;imidazo[1,2-a]pyridine;1H-indole;tris(2H-indole);indolizine;pyrazolo[1,5-a]pyridine;pyrrolo[1,2-a]pyrazine;pyrrolo[1,2-a]pyrimidine;pyrrolo[1,2-b]pyridazine;1H-pyrrolo[2,3-b]pyridine;tris(2H-pyrrolo[2,3-b]pyridine);pyrrolo[1,2-c]pyrimidine;thieno[2,3-b]pyridine
CID 158522517
1H-benzimidazole;1-benzofuran;1-benzothiophene;1,2-benzoxazole;2,1-benzoxazole;furan;1H-indazole;1H-indole;undecakis(2-methylpropane);1,2-oxazole;1,3-oxazole;2-propan-2-yl-1,3-benzoxazole;1,2,4-thiadiazole
CID 157208846
benzene;1-benzofuran;1-benzothiophene;1H-indole;isoquinoline;pyrazine;pyridazine;pyridine;pyrimidine;quinoline;thiophene
CID 161273330
1-benzofuran;1-benzothiophene;1H-indazole;2H-isoindole;7H-purine;quinoline
CID 159084815

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole;1-benzofuran;1-benzothiophene;3,6-dihydro-2H-1,4-oxazine;5,6-dihydro-4H-1,3-thiazine;1,4-dioxane;1,4-dithiane;ethane;bis(1H-indole);indolizine;thiomorpholine?
The IUPAC name of 1H-benzimidazole;1-benzofuran;1-benzothiophene;3,6-dihydro-2H-1,4-oxazine;5,6-dihydro-4H-1,3-thiazine;1,4-dioxane;1,4-dithiane;ethane;bis(1H-indole);indolizine;thiomorpholine (CID 160699400) is 1H-benzimidazole;1-benzofuran;1-benzothiophene;3,6-dihydro-2H-1,4-oxazine;5,6-dihydro-4H-1,3-thiazine;1,4-dioxane;1,4-dithiane;ethane;bis(1H-indole);indolizine;thiomorpholine.
What is the SMILES notation for 1H-benzimidazole;1-benzofuran;1-benzothiophene;3,6-dihydro-2H-1,4-oxazine;5,6-dihydro-4H-1,3-thiazine;1,4-dioxane;1,4-dithiane;ethane;bis(1H-indole);indolizine;thiomorpholine?
The canonical SMILES for 1H-benzimidazole;1-benzofuran;1-benzothiophene;3,6-dihydro-2H-1,4-oxazine;5,6-dihydro-4H-1,3-thiazine;1,4-dioxane;1,4-dithiane;ethane;bis(1H-indole);indolizine;thiomorpholine is C1=NCCCS1.C1=NCCOC1.C1COCCO1.C1CSCCN1.C1CSCCS1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1ccc2[nH]ccc2c1.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccn2cccc2c1.
What is the InChIKey of 1H-benzimidazole;1-benzofuran;1-benzothiophene;3,6-dihydro-2H-1,4-oxazine;5,6-dihydro-4H-1,3-thiazine;1,4-dioxane;1,4-dithiane;ethane;bis(1H-indole);indolizine;thiomorpholine?
The InChIKey is RQKNWEATVAYVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/3C8H7N.C8H6O.C8H6S.C7H6N2.C4H7NO.C4H9NS.C4H7NS.C4H8O2.C4H8S2.22C2H6/c1-2-6-9-7-3-5-8(9)4-1;4*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;2*1-3-6-4-2-5-1;1-2-5-4-6-3-1;2*1-2-6-4-3-5-1;22*1-2/h1-7H;2*1-6,9H;2*1-6H;1-5H,(H,8,9);1H,2-4H2;5H,1-4H2;4H,1-3H2;2*1-4H2;22*1-2H3.
What are the key properties of 1H-benzimidazole;1-benzofuran;1-benzothiophene;3,6-dihydro-2H-1,4-oxazine;5,6-dihydro-4H-1,3-thiazine;1,4-dioxane;1,4-dithiane;ethane;bis(1H-indole);indolizine;thiomorpholine?
1H-benzimidazole;1-benzofuran;1-benzothiophene;3,6-dihydro-2H-1,4-oxazine;5,6-dihydro-4H-1,3-thiazine;1,4-dioxane;1,4-dithiane;ethane;bis(1H-indole);indolizine;thiomorpholine has a molecular weight of 1881.29 g/mol, XLogP of 38.81, 0 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazole;1-benzofuran;1-benzothiophene;3,6-dihydro-2H-1,4-oxazine;5,6-dihydro-4H-1,3-thiazine;1,4-dioxane;1,4-dithiane;ethane;bis(1H-indole);indolizine;thiomorpholine is sourced from PubChem (CID 160699400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).