1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;N-benzyl-2,2-dimethylpropanamide;tert-butylbenzene;N-tert-butylcyclopentanecarboxamide;N-tert-butyl-2,2-dimethylpropanamide;3,3-dimethylbutylcyclohexane;heptakis(2,2-dimethylpropane);2,2-dimethylpropoxymethylbenzene;2,2-dimethylpropylbenzene;2,2-dimethylpropylcyclohexane;2,2-dimethylpropylsulfonylbenzene;isoquinoline;methane;2-methyl-2-prop-2-enoxypropane;naphthalene;thiophene

C194H309N5O10S4 — CID 159795041

IUPAC1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;N-benzyl-2,2-dimethylpropanamide;tert-butylbenzene;N-tert-butylcyclopentanecarboxamide;N-tert-butyl-2,2-dimethylpropanamide;3,3-dimethylbutylcyclohexane;heptakis(2,2-dimethylpropane);2,2-dimethylpropoxymethylbenzene;2,2-dimethylpropylbenzene;2,2-dimethylpropylcyclohexane;2,2-dimethylpropylsulfonylbenzene;isoquinoline;methane;2-methyl-2-prop-2-enoxypropane;naphthalene;thiophene
SMILESC.C=CCOC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C(=O)NCc1ccccc1.CC(C)(C)CC1CCCCC1.CC(C)(C)CCC1CCCCC1.CC(C)(C)COCc1ccccc1.CC(C)(C)CS(=O)(=O)c1ccccc1.CC(C)(C)Cc1ccccc1.CC(C)(C)NC(=O)C(C)(C)C.CC(C)(C)NC(=O)C1CCCC1.CC(C)(C)c1ccccc1.c1ccc2c(c1)OCO2.c1ccc2ccccc2c1.c1ccc2cnccc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccsc1
InChIInChI=1S/C12H17NO.C12H18O.C12H24.C11H16O2S.C11H22.C11H16.C10H19NO.C10H8.C10H14.C9H19NO.C9H7N.C8H6O.C8H6S.C7H5NS.C7H6O2.C7H14O.7C5H12.C4H4S.CH4/c1-12(2,3)11(14)13-9-10-7-5-4-6-8-10;1-12(2,3)10-13-9-11-7-5-4-6-8-11;1-12(2,3)10-9-11-7-5-4-6-8-11;1-11(2,3)9-14(12,13)10-7-5-4-6-8-10;2*1-11(2,3)9-10-7-5-4-6-8-10;1-10(2,3)11-9(12)8-6-4-5-7-8;1-2-6-10-8-4-3-7-9(10)5-1;1-10(2,3)9-7-5-4-6-8-9;1-8(2,3)7(11)10-9(4,5)6;1-2-4-9-7-10-6-5-8(9)3-1;2*1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-7-6(3-1)8-5-9-7;1-5-6-8-7(2,3)4;7*1-5(2,3)4;1-2-4-5-3-1;/h4-8H,9H2,1-3H3,(H,13,14);4-8H,9-10H2,1-3H3;11H,4-10H2,1-3H3;4-8H,9H2,1-3H3;10H,4-9H2,1-3H3;4-8H,9H2,1-3H3;8H,4-7H2,1-3H3,(H,11,12);1-8H;4-8H,1-3H3;1-6H3,(H,10,11);1-7H;2*1-6H;1-5H;1-4H,5H2;5H,1,6H2,2-4H3;7*1-4H3;1-4H;1H4
InChIKeyNJBDIHXWWPEGJZ-UHFFFAOYSA-N
MW2999.90 g/mol
LogP59.66
Rot. Bonds14

About 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;N-benzyl-2,2-dimethylpropanamide;tert-butylbenzene;N-tert-butylcyclopentanecarboxamide;N-tert-butyl-2,2-dimethylpropanamide;3,3-dimethylbutylcyclohexane;heptakis(2,2-dimethylpropane);2,2-dimethylpropoxymethylbenzene;2,2-dimethylpropylbenzene;2,2-dimethylpropylcyclohexane;2,2-dimethylpropylsulfonylbenzene;isoquinoline;methane;2-methyl-2-prop-2-enoxypropane;naphthalene;thiophene

1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;N-benzyl-2,2-dimethylpropanamide;tert-butylbenzene;N-tert-butylcyclopentanecarboxamide;N-tert-butyl-2,2-dimethylpropanamide;3,3-dimethylbutylcyclohexane;heptakis(2,2-dimethylpropane);2,2-dimethylpropoxymethylbenzene;2,2-dimethylpropylbenzene;2,2-dimethylpropylcyclohexane;2,2-dimethylpropylsulfonylbenzene;isoquinoline;methane;2-methyl-2-prop-2-enoxypropane;naphthalene;thiophene (PubChem CID 159795041) has the molecular formula C194H309N5O10S4 and a molecular weight of 2999.90 g/mol. Its IUPAC name is 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;N-benzyl-2,2-dimethylpropanamide;tert-butylbenzene;N-tert-butylcyclopentanecarboxamide;N-tert-butyl-2,2-dimethylpropanamide;3,3-dimethylbutylcyclohexane;heptakis(2,2-dimethylpropane);2,2-dimethylpropoxymethylbenzene;2,2-dimethylpropylbenzene;2,2-dimethylpropylcyclohexane;2,2-dimethylpropylsulfonylbenzene;isoquinoline;methane;2-methyl-2-prop-2-enoxypropane;naphthalene;thiophene.

Molecular Properties

Compound Name1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;N-benzyl-2,2-dimethylpropanamide;tert-butylbenzene;N-tert-butylcyclopentanecarboxamide;N-tert-butyl-2,2-dimethylpropanamide;3,3-dimethylbutylcyclohexane;heptakis(2,2-dimethylpropane);2,2-dimethylpropoxymethylbenzene;2,2-dimethylpropylbenzene;2,2-dimethylpropylcyclohexane;2,2-dimethylpropylsulfonylbenzene;isoquinoline;methane;2-methyl-2-prop-2-enoxypropane;naphthalene;thiophene
PubChem CID159795041
Molecular FormulaC194H309N5O10S4
Molecular Weight2999.90 g/mol
Exact Mass2997.27
IUPAC Name1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;N-benzyl-2,2-dimethylpropanamide;tert-butylbenzene;N-tert-butylcyclopentanecarboxamide;N-tert-butyl-2,2-dimethylpropanamide;3,3-dimethylbutylcyclohexane;heptakis(2,2-dimethylpropane);2,2-dimethylpropoxymethylbenzene;2,2-dimethylpropylbenzene;2,2-dimethylpropylcyclohexane;2,2-dimethylpropylsulfonylbenzene;isoquinoline;methane;2-methyl-2-prop-2-enoxypropane;naphthalene;thiophene
SMILESC.C=CCOC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C(=O)NCc1ccccc1.CC(C)(C)CC1CCCCC1.CC(C)(C)CCC1CCCCC1.CC(C)(C)COCc1ccccc1.CC(C)(C)CS(=O)(=O)c1ccccc1.CC(C)(C)Cc1ccccc1.CC(C)(C)NC(=O)C(C)(C)C.CC(C)(C)NC(=O)C1CCCC1.CC(C)(C)c1ccccc1.c1ccc2c(c1)OCO2.c1ccc2ccccc2c1.c1ccc2cnccc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccsc1
InChIInChI=1S/C12H17NO.C12H18O.C12H24.C11H16O2S.C11H22.C11H16.C10H19NO.C10H8.C10H14.C9H19NO.C9H7N.C8H6O.C8H6S.C7H5NS.C7H6O2.C7H14O.7C5H12.C4H4S.CH4/c1-12(2,3)11(14)13-9-10-7-5-4-6-8-10;1-12(2,3)10-13-9-11-7-5-4-6-8-11;1-12(2,3)10-9-11-7-5-4-6-8-11;1-11(2,3)9-14(12,13)10-7-5-4-6-8-10;2*1-11(2,3)9-10-7-5-4-6-8-10;1-10(2,3)11-9(12)8-6-4-5-7-8;1-2-6-10-8-4-3-7-9(10)5-1;1-10(2,3)9-7-5-4-6-8-9;1-8(2,3)7(11)10-9(4,5)6;1-2-4-9-7-10-6-5-8(9)3-1;2*1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-7-6(3-1)8-5-9-7;1-5-6-8-7(2,3)4;7*1-5(2,3)4;1-2-4-5-3-1;/h4-8H,9H2,1-3H3,(H,13,14);4-8H,9-10H2,1-3H3;11H,4-10H2,1-3H3;4-8H,9H2,1-3H3;10H,4-9H2,1-3H3;4-8H,9H2,1-3H3;8H,4-7H2,1-3H3,(H,11,12);1-8H;4-8H,1-3H3;1-6H3,(H,10,11);1-7H;2*1-6H;1-5H;1-4H,5H2;5H,1,6H2,2-4H3;7*1-4H3;1-4H;1H4
InChIKeyNJBDIHXWWPEGJZ-UHFFFAOYSA-N
XLogP59.66
TPSA197.28 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms213
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002999.90
LogP ≤ 559.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;N-benzyl-2,2-dimethylpropanamide;tert-butylbenzene;N-tert-butylcyclopentanecarboxamide;N-tert-butyl-2,2-dimethylpropanamide;3,3-dimethylbutylcyclohexane;heptakis(2,2-dimethylpropane);2,2-dimethylpropoxymethylbenzene;2,2-dimethylpropylbenzene;2,2-dimethylpropylcyclohexane;2,2-dimethylpropylsulfonylbenzene;isoquinoline;methane;2-methyl-2-prop-2-enoxypropane;naphthalene;thiophene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;N-benzyl-2,2-dimethylpropanamide;tert-butylbenzene;N-tert-butylcyclopentanecarboxamide;N-tert-butyl-2,2-dimethylpropanamide;3,3-dimethylbutylcyclohexane;heptakis(2,2-dimethylpropane);2,2-dimethylpropoxymethylbenzene;2,2-dimethylpropylbenzene;2,2-dimethylpropylcyclohexane;2,2-dimethylpropylsulfonylbenzene;isoquinoline;methane;2-methyl-2-prop-2-enoxypropane;naphthalene;thiophene?
The IUPAC name of 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;N-benzyl-2,2-dimethylpropanamide;tert-butylbenzene;N-tert-butylcyclopentanecarboxamide;N-tert-butyl-2,2-dimethylpropanamide;3,3-dimethylbutylcyclohexane;heptakis(2,2-dimethylpropane);2,2-dimethylpropoxymethylbenzene;2,2-dimethylpropylbenzene;2,2-dimethylpropylcyclohexane;2,2-dimethylpropylsulfonylbenzene;isoquinoline;methane;2-methyl-2-prop-2-enoxypropane;naphthalene;thiophene (CID 159795041) is 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;N-benzyl-2,2-dimethylpropanamide;tert-butylbenzene;N-tert-butylcyclopentanecarboxamide;N-tert-butyl-2,2-dimethylpropanamide;3,3-dimethylbutylcyclohexane;heptakis(2,2-dimethylpropane);2,2-dimethylpropoxymethylbenzene;2,2-dimethylpropylbenzene;2,2-dimethylpropylcyclohexane;2,2-dimethylpropylsulfonylbenzene;isoquinoline;methane;2-methyl-2-prop-2-enoxypropane;naphthalene;thiophene.
What is the SMILES notation for 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;N-benzyl-2,2-dimethylpropanamide;tert-butylbenzene;N-tert-butylcyclopentanecarboxamide;N-tert-butyl-2,2-dimethylpropanamide;3,3-dimethylbutylcyclohexane;heptakis(2,2-dimethylpropane);2,2-dimethylpropoxymethylbenzene;2,2-dimethylpropylbenzene;2,2-dimethylpropylcyclohexane;2,2-dimethylpropylsulfonylbenzene;isoquinoline;methane;2-methyl-2-prop-2-enoxypropane;naphthalene;thiophene?
The canonical SMILES for 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;N-benzyl-2,2-dimethylpropanamide;tert-butylbenzene;N-tert-butylcyclopentanecarboxamide;N-tert-butyl-2,2-dimethylpropanamide;3,3-dimethylbutylcyclohexane;heptakis(2,2-dimethylpropane);2,2-dimethylpropoxymethylbenzene;2,2-dimethylpropylbenzene;2,2-dimethylpropylcyclohexane;2,2-dimethylpropylsulfonylbenzene;isoquinoline;methane;2-methyl-2-prop-2-enoxypropane;naphthalene;thiophene is C.C=CCOC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C(=O)NCc1ccccc1.CC(C)(C)CC1CCCCC1.CC(C)(C)CCC1CCCCC1.CC(C)(C)COCc1ccccc1.CC(C)(C)CS(=O)(=O)c1ccccc1.CC(C)(C)Cc1ccccc1.CC(C)(C)NC(=O)C(C)(C)C.CC(C)(C)NC(=O)C1CCCC1.CC(C)(C)c1ccccc1.c1ccc2c(c1)OCO2.c1ccc2ccccc2c1.c1ccc2cnccc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccsc1.
What is the InChIKey of 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;N-benzyl-2,2-dimethylpropanamide;tert-butylbenzene;N-tert-butylcyclopentanecarboxamide;N-tert-butyl-2,2-dimethylpropanamide;3,3-dimethylbutylcyclohexane;heptakis(2,2-dimethylpropane);2,2-dimethylpropoxymethylbenzene;2,2-dimethylpropylbenzene;2,2-dimethylpropylcyclohexane;2,2-dimethylpropylsulfonylbenzene;isoquinoline;methane;2-methyl-2-prop-2-enoxypropane;naphthalene;thiophene?
The InChIKey is NJBDIHXWWPEGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO.C12H18O.C12H24.C11H16O2S.C11H22.C11H16.C10H19NO.C10H8.C10H14.C9H19NO.C9H7N.C8H6O.C8H6S.C7H5NS.C7H6O2.C7H14O.7C5H12.C4H4S.CH4/c1-12(2,3)11(14)13-9-10-7-5-4-6-8-10;1-12(2,3)10-13-9-11-7-5-4-6-8-11;1-12(2,3)10-9-11-7-5-4-6-8-11;1-11(2,3)9-14(12,13)10-7-5-4-6-8-10;2*1-11(2,3)9-10-7-5-4-6-8-10;1-10(2,3)11-9(12)8-6-4-5-7-8;1-2-6-10-8-4-3-7-9(10)5-1;1-10(2,3)9-7-5-4-6-8-9;1-8(2,3)7(11)10-9(4,5)6;1-2-4-9-7-10-6-5-8(9)3-1;2*1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-7-6(3-1)8-5-9-7;1-5-6-8-7(2,3)4;7*1-5(2,3)4;1-2-4-5-3-1;/h4-8H,9H2,1-3H3,(H,13,14);4-8H,9-10H2,1-3H3;11H,4-10H2,1-3H3;4-8H,9H2,1-3H3;10H,4-9H2,1-3H3;4-8H,9H2,1-3H3;8H,4-7H2,1-3H3,(H,11,12);1-8H;4-8H,1-3H3;1-6H3,(H,10,11);1-7H;2*1-6H;1-5H;1-4H,5H2;5H,1,6H2,2-4H3;7*1-4H3;1-4H;1H4.
What are the key properties of 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;N-benzyl-2,2-dimethylpropanamide;tert-butylbenzene;N-tert-butylcyclopentanecarboxamide;N-tert-butyl-2,2-dimethylpropanamide;3,3-dimethylbutylcyclohexane;heptakis(2,2-dimethylpropane);2,2-dimethylpropoxymethylbenzene;2,2-dimethylpropylbenzene;2,2-dimethylpropylcyclohexane;2,2-dimethylpropylsulfonylbenzene;isoquinoline;methane;2-methyl-2-prop-2-enoxypropane;naphthalene;thiophene?
1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;N-benzyl-2,2-dimethylpropanamide;tert-butylbenzene;N-tert-butylcyclopentanecarboxamide;N-tert-butyl-2,2-dimethylpropanamide;3,3-dimethylbutylcyclohexane;heptakis(2,2-dimethylpropane);2,2-dimethylpropoxymethylbenzene;2,2-dimethylpropylbenzene;2,2-dimethylpropylcyclohexane;2,2-dimethylpropylsulfonylbenzene;isoquinoline;methane;2-methyl-2-prop-2-enoxypropane;naphthalene;thiophene has a molecular weight of 2999.90 g/mol, XLogP of 59.66, 14 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;N-benzyl-2,2-dimethylpropanamide;tert-butylbenzene;N-tert-butylcyclopentanecarboxamide;N-tert-butyl-2,2-dimethylpropanamide;3,3-dimethylbutylcyclohexane;heptakis(2,2-dimethylpropane);2,2-dimethylpropoxymethylbenzene;2,2-dimethylpropylbenzene;2,2-dimethylpropylcyclohexane;2,2-dimethylpropylsulfonylbenzene;isoquinoline;methane;2-methyl-2-prop-2-enoxypropane;naphthalene;thiophene is sourced from PubChem (CID 159795041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).