tert-butylbenzene;tris(2-tert-butyl-1,3-benzothiazole);2-tert-butyl-5-(cyclopropylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine;2-tert-butyl-5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine;2-tert-butyl-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine;tris(5-tert-butyl-3-methyl-1,2,4-thiadiazole);bis(5-tert-butyl-3H-pyrrole);4-tert-butyl-1,3-thiazole;ethane;methane;1,1,1-trifluoroethane

C139H229F3N18S10 — CID 158342077

IUPACtert-butylbenzene;tris(2-tert-butyl-1,3-benzothiazole);2-tert-butyl-5-(cyclopropylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine;2-tert-butyl-5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine;2-tert-butyl-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine;tris(5-tert-butyl-3-methyl-1,2,4-thiadiazole);bis(5-tert-butyl-3H-pyrrole);4-tert-butyl-1,3-thiazole;ethane;methane;1,1,1-trifluoroethane
SMILESC.CC.CC.CC.CC.CC.CC.CC(C)(C)C1=CCC=N1.CC(C)(C)C1=CCC=N1.CC(C)(C)c1ccccc1.CC(C)(C)c1cscn1.CC(C)(C)c1nc2c(s1)CN(CC1CC1)CC2.CC(C)(C)c1nc2ccccc2s1.CC(C)(C)c1nc2ccccc2s1.CC(C)(C)c1nc2ccccc2s1.CC(F)(F)F.CCN1CCc2nc(C(C)(C)C)sc2C1.CN1CCc2nc(C(C)(C)C)sc2C1.Cc1nsc(C(C)(C)C)n1.Cc1nsc(C(C)(C)C)n1.Cc1nsc(C(C)(C)C)n1
InChIInChI=1S/C14H22N2S.C12H20N2S.C11H18N2S.3C11H13NS.C10H14.2C8H13N.3C7H12N2S.C7H11NS.C2H3F3.6C2H6.CH4/c1-14(2,3)13-15-11-6-7-16(8-10-4-5-10)9-12(11)17-13;1-5-14-7-6-9-10(8-14)15-11(13-9)12(2,3)4;1-11(2,3)10-12-8-5-6-13(4)7-9(8)14-10;3*1-11(2,3)10-12-8-6-4-5-7-9(8)13-10;1-10(2,3)9-7-5-4-6-8-9;2*1-8(2,3)7-5-4-6-9-7;3*1-5-8-6(10-9-5)7(2,3)4;1-7(2,3)6-4-9-5-8-6;1-2(3,4)5;6*1-2;/h10H,4-9H2,1-3H3;5-8H2,1-4H3;5-7H2,1-4H3;3*4-7H,1-3H3;4-8H,1-3H3;2*5-6H,4H2,1-3H3;3*1-4H3;4-5H,1-3H3;1H3;6*1-2H3;1H4
InChIKeyGRHANWVWHCYGIW-UHFFFAOYSA-N
MW2530.15 g/mol
LogP44.24
Rot. Bonds3

About tert-butylbenzene;tris(2-tert-butyl-1,3-benzothiazole);2-tert-butyl-5-(cyclopropylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine;2-tert-butyl-5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine;2-tert-butyl-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine;tris(5-tert-butyl-3-methyl-1,2,4-thiadiazole);bis(5-tert-butyl-3H-pyrrole);4-tert-butyl-1,3-thiazole;ethane;methane;1,1,1-trifluoroethane

tert-butylbenzene;tris(2-tert-butyl-1,3-benzothiazole);2-tert-butyl-5-(cyclopropylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine;2-tert-butyl-5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine;2-tert-butyl-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine;tris(5-tert-butyl-3-methyl-1,2,4-thiadiazole);bis(5-tert-butyl-3H-pyrrole);4-tert-butyl-1,3-thiazole;ethane;methane;1,1,1-trifluoroethane (PubChem CID 158342077) has the molecular formula C139H229F3N18S10 and a molecular weight of 2530.15 g/mol. Its IUPAC name is tert-butylbenzene;tris(2-tert-butyl-1,3-benzothiazole);2-tert-butyl-5-(cyclopropylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine;2-tert-butyl-5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine;2-tert-butyl-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine;tris(5-tert-butyl-3-methyl-1,2,4-thiadiazole);bis(5-tert-butyl-3H-pyrrole);4-tert-butyl-1,3-thiazole;ethane;methane;1,1,1-trifluoroethane.

Molecular Properties

Compound Nametert-butylbenzene;tris(2-tert-butyl-1,3-benzothiazole);2-tert-butyl-5-(cyclopropylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine;2-tert-butyl-5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine;2-tert-butyl-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine;tris(5-tert-butyl-3-methyl-1,2,4-thiadiazole);bis(5-tert-butyl-3H-pyrrole);4-tert-butyl-1,3-thiazole;ethane;methane;1,1,1-trifluoroethane
PubChem CID158342077
Molecular FormulaC139H229F3N18S10
Molecular Weight2530.15 g/mol
Exact Mass2527.56
IUPAC Nametert-butylbenzene;tris(2-tert-butyl-1,3-benzothiazole);2-tert-butyl-5-(cyclopropylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine;2-tert-butyl-5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine;2-tert-butyl-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine;tris(5-tert-butyl-3-methyl-1,2,4-thiadiazole);bis(5-tert-butyl-3H-pyrrole);4-tert-butyl-1,3-thiazole;ethane;methane;1,1,1-trifluoroethane
SMILESC.CC.CC.CC.CC.CC.CC.CC(C)(C)C1=CCC=N1.CC(C)(C)C1=CCC=N1.CC(C)(C)c1ccccc1.CC(C)(C)c1cscn1.CC(C)(C)c1nc2c(s1)CN(CC1CC1)CC2.CC(C)(C)c1nc2ccccc2s1.CC(C)(C)c1nc2ccccc2s1.CC(C)(C)c1nc2ccccc2s1.CC(F)(F)F.CCN1CCc2nc(C(C)(C)C)sc2C1.CN1CCc2nc(C(C)(C)C)sc2C1.Cc1nsc(C(C)(C)C)n1.Cc1nsc(C(C)(C)C)n1.Cc1nsc(C(C)(C)C)n1
InChIInChI=1S/C14H22N2S.C12H20N2S.C11H18N2S.3C11H13NS.C10H14.2C8H13N.3C7H12N2S.C7H11NS.C2H3F3.6C2H6.CH4/c1-14(2,3)13-15-11-6-7-16(8-10-4-5-10)9-12(11)17-13;1-5-14-7-6-9-10(8-14)15-11(13-9)12(2,3)4;1-11(2,3)10-12-8-5-6-13(4)7-9(8)14-10;3*1-11(2,3)10-12-8-6-4-5-7-9(8)13-10;1-10(2,3)9-7-5-4-6-8-9;2*1-8(2,3)7-5-4-6-9-7;3*1-5-8-6(10-9-5)7(2,3)4;1-7(2,3)6-4-9-5-8-6;1-2(3,4)5;6*1-2;/h10H,4-9H2,1-3H3;5-8H2,1-4H3;5-7H2,1-4H3;3*4-7H,1-3H3;4-8H,1-3H3;2*5-6H,4H2,1-3H3;3*1-4H3;4-5H,1-3H3;1H3;6*1-2H3;1H4
InChIKeyGRHANWVWHCYGIW-UHFFFAOYSA-N
XLogP44.24
TPSA202.01 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds3
Heavy Atoms170
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002530.15
LogP ≤ 544.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Analyze tert-butylbenzene;tris(2-tert-butyl-1,3-benzothiazole);2-tert-butyl-5-(cyclopropylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine;2-tert-butyl-5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine;2-tert-butyl-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine;tris(5-tert-butyl-3-methyl-1,2,4-thiadiazole);bis(5-tert-butyl-3H-pyrrole);4-tert-butyl-1,3-thiazole;ethane;methane;1,1,1-trifluoroethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butylbenzene;tris(2-tert-butyl-1,3-benzothiazole);2-tert-butyl-5-(cyclopropylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine;2-tert-butyl-5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine;2-tert-butyl-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine;tris(5-tert-butyl-3-methyl-1,2,4-thiadiazole);bis(5-tert-butyl-3H-pyrrole);4-tert-butyl-1,3-thiazole;ethane;methane;1,1,1-trifluoroethane?
The IUPAC name of tert-butylbenzene;tris(2-tert-butyl-1,3-benzothiazole);2-tert-butyl-5-(cyclopropylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine;2-tert-butyl-5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine;2-tert-butyl-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine;tris(5-tert-butyl-3-methyl-1,2,4-thiadiazole);bis(5-tert-butyl-3H-pyrrole);4-tert-butyl-1,3-thiazole;ethane;methane;1,1,1-trifluoroethane (CID 158342077) is tert-butylbenzene;tris(2-tert-butyl-1,3-benzothiazole);2-tert-butyl-5-(cyclopropylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine;2-tert-butyl-5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine;2-tert-butyl-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine;tris(5-tert-butyl-3-methyl-1,2,4-thiadiazole);bis(5-tert-butyl-3H-pyrrole);4-tert-butyl-1,3-thiazole;ethane;methane;1,1,1-trifluoroethane.
What is the SMILES notation for tert-butylbenzene;tris(2-tert-butyl-1,3-benzothiazole);2-tert-butyl-5-(cyclopropylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine;2-tert-butyl-5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine;2-tert-butyl-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine;tris(5-tert-butyl-3-methyl-1,2,4-thiadiazole);bis(5-tert-butyl-3H-pyrrole);4-tert-butyl-1,3-thiazole;ethane;methane;1,1,1-trifluoroethane?
The canonical SMILES for tert-butylbenzene;tris(2-tert-butyl-1,3-benzothiazole);2-tert-butyl-5-(cyclopropylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine;2-tert-butyl-5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine;2-tert-butyl-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine;tris(5-tert-butyl-3-methyl-1,2,4-thiadiazole);bis(5-tert-butyl-3H-pyrrole);4-tert-butyl-1,3-thiazole;ethane;methane;1,1,1-trifluoroethane is C.CC.CC.CC.CC.CC.CC.CC(C)(C)C1=CCC=N1.CC(C)(C)C1=CCC=N1.CC(C)(C)c1ccccc1.CC(C)(C)c1cscn1.CC(C)(C)c1nc2c(s1)CN(CC1CC1)CC2.CC(C)(C)c1nc2ccccc2s1.CC(C)(C)c1nc2ccccc2s1.CC(C)(C)c1nc2ccccc2s1.CC(F)(F)F.CCN1CCc2nc(C(C)(C)C)sc2C1.CN1CCc2nc(C(C)(C)C)sc2C1.Cc1nsc(C(C)(C)C)n1.Cc1nsc(C(C)(C)C)n1.Cc1nsc(C(C)(C)C)n1.
What is the InChIKey of tert-butylbenzene;tris(2-tert-butyl-1,3-benzothiazole);2-tert-butyl-5-(cyclopropylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine;2-tert-butyl-5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine;2-tert-butyl-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine;tris(5-tert-butyl-3-methyl-1,2,4-thiadiazole);bis(5-tert-butyl-3H-pyrrole);4-tert-butyl-1,3-thiazole;ethane;methane;1,1,1-trifluoroethane?
The InChIKey is GRHANWVWHCYGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2S.C12H20N2S.C11H18N2S.3C11H13NS.C10H14.2C8H13N.3C7H12N2S.C7H11NS.C2H3F3.6C2H6.CH4/c1-14(2,3)13-15-11-6-7-16(8-10-4-5-10)9-12(11)17-13;1-5-14-7-6-9-10(8-14)15-11(13-9)12(2,3)4;1-11(2,3)10-12-8-5-6-13(4)7-9(8)14-10;3*1-11(2,3)10-12-8-6-4-5-7-9(8)13-10;1-10(2,3)9-7-5-4-6-8-9;2*1-8(2,3)7-5-4-6-9-7;3*1-5-8-6(10-9-5)7(2,3)4;1-7(2,3)6-4-9-5-8-6;1-2(3,4)5;6*1-2;/h10H,4-9H2,1-3H3;5-8H2,1-4H3;5-7H2,1-4H3;3*4-7H,1-3H3;4-8H,1-3H3;2*5-6H,4H2,1-3H3;3*1-4H3;4-5H,1-3H3;1H3;6*1-2H3;1H4.
What are the key properties of tert-butylbenzene;tris(2-tert-butyl-1,3-benzothiazole);2-tert-butyl-5-(cyclopropylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine;2-tert-butyl-5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine;2-tert-butyl-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine;tris(5-tert-butyl-3-methyl-1,2,4-thiadiazole);bis(5-tert-butyl-3H-pyrrole);4-tert-butyl-1,3-thiazole;ethane;methane;1,1,1-trifluoroethane?
tert-butylbenzene;tris(2-tert-butyl-1,3-benzothiazole);2-tert-butyl-5-(cyclopropylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine;2-tert-butyl-5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine;2-tert-butyl-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine;tris(5-tert-butyl-3-methyl-1,2,4-thiadiazole);bis(5-tert-butyl-3H-pyrrole);4-tert-butyl-1,3-thiazole;ethane;methane;1,1,1-trifluoroethane has a molecular weight of 2530.15 g/mol, XLogP of 44.24, 3 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylbenzene;tris(2-tert-butyl-1,3-benzothiazole);2-tert-butyl-5-(cyclopropylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine;2-tert-butyl-5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine;2-tert-butyl-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine;tris(5-tert-butyl-3-methyl-1,2,4-thiadiazole);bis(5-tert-butyl-3H-pyrrole);4-tert-butyl-1,3-thiazole;ethane;methane;1,1,1-trifluoroethane is sourced from PubChem (CID 158342077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).