tert-butylbenzene;5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1,3-benzothiazole;5-tert-butyl-2,3-dihydro-1-benzofuran;2-tert-butyl-6-methylpyridine;2-tert-butyl-1,3-thiazole;ethane

C63H89N3O3S2 — CID 159844710

IUPACtert-butylbenzene;5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1,3-benzothiazole;5-tert-butyl-2,3-dihydro-1-benzofuran;2-tert-butyl-6-methylpyridine;2-tert-butyl-1,3-thiazole;ethane
SMILESCC.CC(C)(C)c1ccc2c(c1)CCO2.CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1ccccc1.CC(C)(C)c1nc2ccccc2s1.CC(C)(C)c1nccs1.Cc1cccc(C(C)(C)C)n1
InChIInChI=1S/C12H16O.C11H13NS.C11H14O2.C10H15N.C10H14.C7H11NS.C2H6/c1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;1-11(2,3)10-12-8-6-4-5-7-9(8)13-10;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-8-6-5-7-9(11-8)10(2,3)4;1-10(2,3)9-7-5-4-6-8-9;1-7(2,3)6-8-4-5-9-6;1-2/h4-5,8H,6-7H2,1-3H3;4-7H,1-3H3;4-6H,7H2,1-3H3;5-7H,1-4H3;4-8H,1-3H3;4-5H,1-3H3;1-2H3
InChIKeyNPDMRLBAXDWALL-UHFFFAOYSA-N
MW1000.56 g/mol
LogP18.36
Rot. Bonds

About tert-butylbenzene;5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1,3-benzothiazole;5-tert-butyl-2,3-dihydro-1-benzofuran;2-tert-butyl-6-methylpyridine;2-tert-butyl-1,3-thiazole;ethane

tert-butylbenzene;5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1,3-benzothiazole;5-tert-butyl-2,3-dihydro-1-benzofuran;2-tert-butyl-6-methylpyridine;2-tert-butyl-1,3-thiazole;ethane (PubChem CID 159844710) has the molecular formula C63H89N3O3S2 and a molecular weight of 1000.56 g/mol. Its IUPAC name is tert-butylbenzene;5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1,3-benzothiazole;5-tert-butyl-2,3-dihydro-1-benzofuran;2-tert-butyl-6-methylpyridine;2-tert-butyl-1,3-thiazole;ethane.

Molecular Properties

Compound Nametert-butylbenzene;5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1,3-benzothiazole;5-tert-butyl-2,3-dihydro-1-benzofuran;2-tert-butyl-6-methylpyridine;2-tert-butyl-1,3-thiazole;ethane
PubChem CID159844710
Molecular FormulaC63H89N3O3S2
Molecular Weight1000.56 g/mol
Exact Mass999.63
IUPAC Nametert-butylbenzene;5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1,3-benzothiazole;5-tert-butyl-2,3-dihydro-1-benzofuran;2-tert-butyl-6-methylpyridine;2-tert-butyl-1,3-thiazole;ethane
SMILESCC.CC(C)(C)c1ccc2c(c1)CCO2.CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1ccccc1.CC(C)(C)c1nc2ccccc2s1.CC(C)(C)c1nccs1.Cc1cccc(C(C)(C)C)n1
InChIInChI=1S/C12H16O.C11H13NS.C11H14O2.C10H15N.C10H14.C7H11NS.C2H6/c1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;1-11(2,3)10-12-8-6-4-5-7-9(8)13-10;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-8-6-5-7-9(11-8)10(2,3)4;1-10(2,3)9-7-5-4-6-8-9;1-7(2,3)6-8-4-5-9-6;1-2/h4-5,8H,6-7H2,1-3H3;4-7H,1-3H3;4-6H,7H2,1-3H3;5-7H,1-4H3;4-8H,1-3H3;4-5H,1-3H3;1-2H3
InChIKeyNPDMRLBAXDWALL-UHFFFAOYSA-N
XLogP18.36
TPSA66.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001000.56
LogP ≤ 518.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butylbenzene;5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1,3-benzothiazole;5-tert-butyl-2,3-dihydro-1-benzofuran;2-tert-butyl-6-methylpyridine;2-tert-butyl-1,3-thiazole;ethane with MolForge

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Launch Full Analysis

Related Compounds

16-[2-[4-(1,3-Benzothiazol-2-yl)phenoxy]ethoxy]-17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene bromide
CID 70685656
16-[3-[4-(1,3-Benzothiazol-2-yl)phenoxy]propoxy]-17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene bromide
CID 70696163
Benzothiazole-2-thiol-Berberine
CID 166626125
(E)-1-(1,3-benzodioxol-5-yl)-N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanimine
CID 72163303
2,2-Difluoro-4-propan-2-yl-1,3-benzodioxole;6-ethoxy-2-propan-2-yl-1,3-benzothiazole;5-methyl-2-propan-2-yl-1,3-thiazole
CID 168898687
16-[2-[4-(1,3-Benzothiazol-2-yl)phenoxy]ethoxy]-17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene
CID 70685657
16-[3-[4-(1,3-Benzothiazol-2-yl)phenoxy]propoxy]-17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene
CID 70696164
1-(1,3-Benzothiazol-2-ylsulfanyl)-3-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]propan-2-ol
CID 166625428
1-(1,3-benzodioxol-5-yl)-N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanimine
CID 172022157
6-[2-(1,3-Benzodioxol-5-yl)-3-pyridinyl]-1,3-benzothiazole
CID 90095974
6-[2-(1,3-Benzodioxol-5-yl)-1-propylpyridin-1-ium-3-yl]-1,3-benzothiazole
CID 123938514
2-[4-(1,3-Benzodioxol-2-yl)-5-phenyl-3-thiophen-2-yl-2-pyridinyl]-1,3-thiazole
CID 141199167

Frequently Asked Questions

What is the IUPAC name of tert-butylbenzene;5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1,3-benzothiazole;5-tert-butyl-2,3-dihydro-1-benzofuran;2-tert-butyl-6-methylpyridine;2-tert-butyl-1,3-thiazole;ethane?
The IUPAC name of tert-butylbenzene;5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1,3-benzothiazole;5-tert-butyl-2,3-dihydro-1-benzofuran;2-tert-butyl-6-methylpyridine;2-tert-butyl-1,3-thiazole;ethane (CID 159844710) is tert-butylbenzene;5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1,3-benzothiazole;5-tert-butyl-2,3-dihydro-1-benzofuran;2-tert-butyl-6-methylpyridine;2-tert-butyl-1,3-thiazole;ethane.
What is the SMILES notation for tert-butylbenzene;5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1,3-benzothiazole;5-tert-butyl-2,3-dihydro-1-benzofuran;2-tert-butyl-6-methylpyridine;2-tert-butyl-1,3-thiazole;ethane?
The canonical SMILES for tert-butylbenzene;5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1,3-benzothiazole;5-tert-butyl-2,3-dihydro-1-benzofuran;2-tert-butyl-6-methylpyridine;2-tert-butyl-1,3-thiazole;ethane is CC.CC(C)(C)c1ccc2c(c1)CCO2.CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1ccccc1.CC(C)(C)c1nc2ccccc2s1.CC(C)(C)c1nccs1.Cc1cccc(C(C)(C)C)n1.
What is the InChIKey of tert-butylbenzene;5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1,3-benzothiazole;5-tert-butyl-2,3-dihydro-1-benzofuran;2-tert-butyl-6-methylpyridine;2-tert-butyl-1,3-thiazole;ethane?
The InChIKey is NPDMRLBAXDWALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O.C11H13NS.C11H14O2.C10H15N.C10H14.C7H11NS.C2H6/c1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;1-11(2,3)10-12-8-6-4-5-7-9(8)13-10;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-8-6-5-7-9(11-8)10(2,3)4;1-10(2,3)9-7-5-4-6-8-9;1-7(2,3)6-8-4-5-9-6;1-2/h4-5,8H,6-7H2,1-3H3;4-7H,1-3H3;4-6H,7H2,1-3H3;5-7H,1-4H3;4-8H,1-3H3;4-5H,1-3H3;1-2H3.
What are the key properties of tert-butylbenzene;5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1,3-benzothiazole;5-tert-butyl-2,3-dihydro-1-benzofuran;2-tert-butyl-6-methylpyridine;2-tert-butyl-1,3-thiazole;ethane?
tert-butylbenzene;5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1,3-benzothiazole;5-tert-butyl-2,3-dihydro-1-benzofuran;2-tert-butyl-6-methylpyridine;2-tert-butyl-1,3-thiazole;ethane has a molecular weight of 1000.56 g/mol, XLogP of 18.36, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylbenzene;5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1,3-benzothiazole;5-tert-butyl-2,3-dihydro-1-benzofuran;2-tert-butyl-6-methylpyridine;2-tert-butyl-1,3-thiazole;ethane is sourced from PubChem (CID 159844710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).