4-tert-butyl-2-(2,2-dimethylpropylsulfanyl)-1-methylimidazole;5-tert-butyl-2-(2,2-dimethylpropylsulfanyl)-1-methylimidazole;4-tert-butyl-3-(2,2-dimethylpropylsulfanyl)-1-methylpyrazole;5-tert-butyl-3-(2,2-dimethylpropylsulfanyl)-1-methylpyrazole;4-tert-butyl-3-(2,2-dimethylpropylsulfanyl)-1,2-oxazole;2-tert-butyl-4-(2,2-dimethylpropylsulfanyl)pyrimidine;4-tert-butyl-6-(2,2-dimethylpropylsulfanyl)pyrimidine;4-tert-butyl-5-(2,2-dimethylpropylsulfanyl)-2H-pyrrole;5-tert-butyl-2-(2,2-dimethylpropylsulfanyl)-3H-pyrrole

C116H207N15OS9 — CID 158674499

IUPAC4-tert-butyl-2-(2,2-dimethylpropylsulfanyl)-1-methylimidazole;5-tert-butyl-2-(2,2-dimethylpropylsulfanyl)-1-methylimidazole;4-tert-butyl-3-(2,2-dimethylpropylsulfanyl)-1-methylpyrazole;5-tert-butyl-3-(2,2-dimethylpropylsulfanyl)-1-methylpyrazole;4-tert-butyl-3-(2,2-dimethylpropylsulfanyl)-1,2-oxazole;2-tert-butyl-4-(2,2-dimethylpropylsulfanyl)pyrimidine;4-tert-butyl-6-(2,2-dimethylpropylsulfanyl)pyrimidine;4-tert-butyl-5-(2,2-dimethylpropylsulfanyl)-2H-pyrrole;5-tert-butyl-2-(2,2-dimethylpropylsulfanyl)-3H-pyrrole
SMILESCC(C)(C)CSC1=NC(C(C)(C)C)=CC1.CC(C)(C)CSC1=NCC=C1C(C)(C)C.CC(C)(C)CSc1cc(C(C)(C)C)ncn1.CC(C)(C)CSc1ccnc(C(C)(C)C)n1.CC(C)(C)CSc1nocc1C(C)(C)C.Cn1c(C(C)(C)C)cnc1SCC(C)(C)C.Cn1cc(C(C)(C)C)c(SCC(C)(C)C)n1.Cn1cc(C(C)(C)C)nc1SCC(C)(C)C.Cn1nc(SCC(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/4C13H24N2S.2C13H22N2S.2C13H23NS.C12H21NOS/c1-12(2,3)9-16-11-14-10(8-15(11)7)13(4,5)6;1-12(2,3)9-16-11-14-8-10(15(11)7)13(4,5)6;1-12(2,3)9-16-11-10(13(4,5)6)8-15(7)14-11;1-12(2,3)9-16-11-8-10(13(4,5)6)15(7)14-11;1-12(2,3)8-16-11-7-10(13(4,5)6)14-9-15-11;1-12(2,3)9-16-10-7-8-14-11(15-10)13(4,5)6;1-12(2,3)9-15-11-10(7-8-14-11)13(4,5)6;1-12(2,3)9-15-11-8-7-10(14-11)13(4,5)6;1-11(2,3)8-15-10-9(7-14-13-10)12(4,5)6/h4*8H,9H2,1-7H3;7,9H,8H2,1-6H3;7-8H,9H2,1-6H3;2*7H,8-9H2,1-6H3;7H,8H2,1-6H3
InChIKeyIEIQSLZVYOIKID-UHFFFAOYSA-N
MW2116.64 g/mol
LogP36.01
Rot. Bonds16

About 4-tert-butyl-2-(2,2-dimethylpropylsulfanyl)-1-methylimidazole;5-tert-butyl-2-(2,2-dimethylpropylsulfanyl)-1-methylimidazole;4-tert-butyl-3-(2,2-dimethylpropylsulfanyl)-1-methylpyrazole;5-tert-butyl-3-(2,2-dimethylpropylsulfanyl)-1-methylpyrazole;4-tert-butyl-3-(2,2-dimethylpropylsulfanyl)-1,2-oxazole;2-tert-butyl-4-(2,2-dimethylpropylsulfanyl)pyrimidine;4-tert-butyl-6-(2,2-dimethylpropylsulfanyl)pyrimidine;4-tert-butyl-5-(2,2-dimethylpropylsulfanyl)-2H-pyrrole;5-tert-butyl-2-(2,2-dimethylpropylsulfanyl)-3H-pyrrole

4-tert-butyl-2-(2,2-dimethylpropylsulfanyl)-1-methylimidazole;5-tert-butyl-2-(2,2-dimethylpropylsulfanyl)-1-methylimidazole;4-tert-butyl-3-(2,2-dimethylpropylsulfanyl)-1-methylpyrazole;5-tert-butyl-3-(2,2-dimethylpropylsulfanyl)-1-methylpyrazole;4-tert-butyl-3-(2,2-dimethylpropylsulfanyl)-1,2-oxazole;2-tert-butyl-4-(2,2-dimethylpropylsulfanyl)pyrimidine;4-tert-butyl-6-(2,2-dimethylpropylsulfanyl)pyrimidine;4-tert-butyl-5-(2,2-dimethylpropylsulfanyl)-2H-pyrrole;5-tert-butyl-2-(2,2-dimethylpropylsulfanyl)-3H-pyrrole (PubChem CID 158674499) has the molecular formula C116H207N15OS9 and a molecular weight of 2116.64 g/mol. Its IUPAC name is 4-tert-butyl-2-(2,2-dimethylpropylsulfanyl)-1-methylimidazole;5-tert-butyl-2-(2,2-dimethylpropylsulfanyl)-1-methylimidazole;4-tert-butyl-3-(2,2-dimethylpropylsulfanyl)-1-methylpyrazole;5-tert-butyl-3-(2,2-dimethylpropylsulfanyl)-1-methylpyrazole;4-tert-butyl-3-(2,2-dimethylpropylsulfanyl)-1,2-oxazole;2-tert-butyl-4-(2,2-dimethylpropylsulfanyl)pyrimidine;4-tert-butyl-6-(2,2-dimethylpropylsulfanyl)pyrimidine;4-tert-butyl-5-(2,2-dimethylpropylsulfanyl)-2H-pyrrole;5-tert-butyl-2-(2,2-dimethylpropylsulfanyl)-3H-pyrrole.

Molecular Properties

Compound Name4-tert-butyl-2-(2,2-dimethylpropylsulfanyl)-1-methylimidazole;5-tert-butyl-2-(2,2-dimethylpropylsulfanyl)-1-methylimidazole;4-tert-butyl-3-(2,2-dimethylpropylsulfanyl)-1-methylpyrazole;5-tert-butyl-3-(2,2-dimethylpropylsulfanyl)-1-methylpyrazole;4-tert-butyl-3-(2,2-dimethylpropylsulfanyl)-1,2-oxazole;2-tert-butyl-4-(2,2-dimethylpropylsulfanyl)pyrimidine;4-tert-butyl-6-(2,2-dimethylpropylsulfanyl)pyrimidine;4-tert-butyl-5-(2,2-dimethylpropylsulfanyl)-2H-pyrrole;5-tert-butyl-2-(2,2-dimethylpropylsulfanyl)-3H-pyrrole
PubChem CID158674499
Molecular FormulaC116H207N15OS9
Molecular Weight2116.64 g/mol
Exact Mass2114.41
IUPAC Name4-tert-butyl-2-(2,2-dimethylpropylsulfanyl)-1-methylimidazole;5-tert-butyl-2-(2,2-dimethylpropylsulfanyl)-1-methylimidazole;4-tert-butyl-3-(2,2-dimethylpropylsulfanyl)-1-methylpyrazole;5-tert-butyl-3-(2,2-dimethylpropylsulfanyl)-1-methylpyrazole;4-tert-butyl-3-(2,2-dimethylpropylsulfanyl)-1,2-oxazole;2-tert-butyl-4-(2,2-dimethylpropylsulfanyl)pyrimidine;4-tert-butyl-6-(2,2-dimethylpropylsulfanyl)pyrimidine;4-tert-butyl-5-(2,2-dimethylpropylsulfanyl)-2H-pyrrole;5-tert-butyl-2-(2,2-dimethylpropylsulfanyl)-3H-pyrrole
SMILESCC(C)(C)CSC1=NC(C(C)(C)C)=CC1.CC(C)(C)CSC1=NCC=C1C(C)(C)C.CC(C)(C)CSc1cc(C(C)(C)C)ncn1.CC(C)(C)CSc1ccnc(C(C)(C)C)n1.CC(C)(C)CSc1nocc1C(C)(C)C.Cn1c(C(C)(C)C)cnc1SCC(C)(C)C.Cn1cc(C(C)(C)C)c(SCC(C)(C)C)n1.Cn1cc(C(C)(C)C)nc1SCC(C)(C)C.Cn1nc(SCC(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/4C13H24N2S.2C13H22N2S.2C13H23NS.C12H21NOS/c1-12(2,3)9-16-11-14-10(8-15(11)7)13(4,5)6;1-12(2,3)9-16-11-14-8-10(15(11)7)13(4,5)6;1-12(2,3)9-16-11-10(13(4,5)6)8-15(7)14-11;1-12(2,3)9-16-11-8-10(13(4,5)6)15(7)14-11;1-12(2,3)8-16-11-7-10(13(4,5)6)14-9-15-11;1-12(2,3)9-16-10-7-8-14-11(15-10)13(4,5)6;1-12(2,3)9-15-11-10(7-8-14-11)13(4,5)6;1-12(2,3)9-15-11-8-7-10(14-11)13(4,5)6;1-11(2,3)8-15-10-9(7-14-13-10)12(4,5)6/h4*8H,9H2,1-7H3;7,9H,8H2,1-6H3;7-8H,9H2,1-6H3;2*7H,8-9H2,1-6H3;7H,8H2,1-6H3
InChIKeyIEIQSLZVYOIKID-UHFFFAOYSA-N
XLogP36.01
TPSA173.59 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds16
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002116.64
LogP ≤ 536.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

Analyze 4-tert-butyl-2-(2,2-dimethylpropylsulfanyl)-1-methylimidazole;5-tert-butyl-2-(2,2-dimethylpropylsulfanyl)-1-methylimidazole;4-tert-butyl-3-(2,2-dimethylpropylsulfanyl)-1-methylpyrazole;5-tert-butyl-3-(2,2-dimethylpropylsulfanyl)-1-methylpyrazole;4-tert-butyl-3-(2,2-dimethylpropylsulfanyl)-1,2-oxazole;2-tert-butyl-4-(2,2-dimethylpropylsulfanyl)pyrimidine;4-tert-butyl-6-(2,2-dimethylpropylsulfanyl)pyrimidine;4-tert-butyl-5-(2,2-dimethylpropylsulfanyl)-2H-pyrrole;5-tert-butyl-2-(2,2-dimethylpropylsulfanyl)-3H-pyrrole with MolForge

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Related Compounds

4-tert-butyl-2-(2,2-dimethylpropylsulfanyl)-1-methylimidazole;5-tert-butyl-2-(2,2-dimethylpropylsulfanyl)-1-methylimidazole;4-tert-butyl-3-(2,2-dimethylpropylsulfanyl)-1-methylpyrazole;5-tert-butyl-3-(2,2-dimethylpropylsulfanyl)-1-methylpyrazole;4-tert-butyl-2-(2,2-dimethylpropylsulfanyl)-1,3-oxazole;4-tert-butyl-3-(2,2-dimethylpropylsulfanyl)-1,2-oxazole;5-tert-butyl-2-(2,2-dimethylpropylsulfanyl)-1,3-oxazole;5-tert-butyl-2-(2,2-dimethylpropylsulfanyl)-3H-pyrrole
CID 157453524
Bis(1-methyl-3-propan-2-ylpyrazole);1-methyl-4-propan-2-ylpyrazole;3-propan-2-yl-1,2-oxazole;2-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole
CID 159810870
1,4-Dimethyl-5-propan-2-yltriazole;1,5-dimethyl-4-propan-2-yltriazole;ethane;1-methyl-4-propan-2-ylimidazole;1-methyl-5-propan-2-ylimidazole;1-methyl-4-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrazole;2-methyl-5-propan-2-yltetrazole;5-methyl-2-propan-2-yltetrazole;1-propan-2-ylimidazole;4-propan-2-yl-1,2-oxazole;1-propan-2-ylpyrazole;3-propan-2-yl-1,2-thiazole;4-propan-2-yl-1,2-thiazole;5-propan-2-yl-1,2-thiazole;1-propan-2-yltriazole
CID 161748365
1,2-dimethyl-5-propan-2-ylimidazole;bis(1-methyl-4-propan-2-ylpyrazole);1-methyl-5-propan-2-ylpyrazole;2-methyl-5-propan-2-yl-1,3-thiazole;4-methyl-2-propan-2-yl-1,3-thiazole;5-methyl-2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,2-oxazole;4-propan-2-yl-1H-pyrazole;5-propan-2-yl-1H-pyrazole;4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole
CID 162146507
4-Tert-butyl-3,5-dimethyl-1,2-oxazole;5-tert-butyl-1,3-dimethylpyrazole;4-tert-butyl-3,5-dimethyl-1,2-thiazole;5-tert-butyl-2,4-dimethyl-1,3-thiazole;5-tert-butyl-3,4-dimethyl-1,2-thiazole;2-tert-butyl-1-methylimidazole;4-tert-butyl-5-methyl-1,3-thiazole;4-tert-butyl-1,3,5-trimethylpyrazole
CID 164982917

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(2,2-dimethylpropylsulfanyl)-1-methylimidazole;5-tert-butyl-2-(2,2-dimethylpropylsulfanyl)-1-methylimidazole;4-tert-butyl-3-(2,2-dimethylpropylsulfanyl)-1-methylpyrazole;5-tert-butyl-3-(2,2-dimethylpropylsulfanyl)-1-methylpyrazole;4-tert-butyl-3-(2,2-dimethylpropylsulfanyl)-1,2-oxazole;2-tert-butyl-4-(2,2-dimethylpropylsulfanyl)pyrimidine;4-tert-butyl-6-(2,2-dimethylpropylsulfanyl)pyrimidine;4-tert-butyl-5-(2,2-dimethylpropylsulfanyl)-2H-pyrrole;5-tert-butyl-2-(2,2-dimethylpropylsulfanyl)-3H-pyrrole?
The IUPAC name of 4-tert-butyl-2-(2,2-dimethylpropylsulfanyl)-1-methylimidazole;5-tert-butyl-2-(2,2-dimethylpropylsulfanyl)-1-methylimidazole;4-tert-butyl-3-(2,2-dimethylpropylsulfanyl)-1-methylpyrazole;5-tert-butyl-3-(2,2-dimethylpropylsulfanyl)-1-methylpyrazole;4-tert-butyl-3-(2,2-dimethylpropylsulfanyl)-1,2-oxazole;2-tert-butyl-4-(2,2-dimethylpropylsulfanyl)pyrimidine;4-tert-butyl-6-(2,2-dimethylpropylsulfanyl)pyrimidine;4-tert-butyl-5-(2,2-dimethylpropylsulfanyl)-2H-pyrrole;5-tert-butyl-2-(2,2-dimethylpropylsulfanyl)-3H-pyrrole (CID 158674499) is 4-tert-butyl-2-(2,2-dimethylpropylsulfanyl)-1-methylimidazole;5-tert-butyl-2-(2,2-dimethylpropylsulfanyl)-1-methylimidazole;4-tert-butyl-3-(2,2-dimethylpropylsulfanyl)-1-methylpyrazole;5-tert-butyl-3-(2,2-dimethylpropylsulfanyl)-1-methylpyrazole;4-tert-butyl-3-(2,2-dimethylpropylsulfanyl)-1,2-oxazole;2-tert-butyl-4-(2,2-dimethylpropylsulfanyl)pyrimidine;4-tert-butyl-6-(2,2-dimethylpropylsulfanyl)pyrimidine;4-tert-butyl-5-(2,2-dimethylpropylsulfanyl)-2H-pyrrole;5-tert-butyl-2-(2,2-dimethylpropylsulfanyl)-3H-pyrrole.
What is the SMILES notation for 4-tert-butyl-2-(2,2-dimethylpropylsulfanyl)-1-methylimidazole;5-tert-butyl-2-(2,2-dimethylpropylsulfanyl)-1-methylimidazole;4-tert-butyl-3-(2,2-dimethylpropylsulfanyl)-1-methylpyrazole;5-tert-butyl-3-(2,2-dimethylpropylsulfanyl)-1-methylpyrazole;4-tert-butyl-3-(2,2-dimethylpropylsulfanyl)-1,2-oxazole;2-tert-butyl-4-(2,2-dimethylpropylsulfanyl)pyrimidine;4-tert-butyl-6-(2,2-dimethylpropylsulfanyl)pyrimidine;4-tert-butyl-5-(2,2-dimethylpropylsulfanyl)-2H-pyrrole;5-tert-butyl-2-(2,2-dimethylpropylsulfanyl)-3H-pyrrole?
The canonical SMILES for 4-tert-butyl-2-(2,2-dimethylpropylsulfanyl)-1-methylimidazole;5-tert-butyl-2-(2,2-dimethylpropylsulfanyl)-1-methylimidazole;4-tert-butyl-3-(2,2-dimethylpropylsulfanyl)-1-methylpyrazole;5-tert-butyl-3-(2,2-dimethylpropylsulfanyl)-1-methylpyrazole;4-tert-butyl-3-(2,2-dimethylpropylsulfanyl)-1,2-oxazole;2-tert-butyl-4-(2,2-dimethylpropylsulfanyl)pyrimidine;4-tert-butyl-6-(2,2-dimethylpropylsulfanyl)pyrimidine;4-tert-butyl-5-(2,2-dimethylpropylsulfanyl)-2H-pyrrole;5-tert-butyl-2-(2,2-dimethylpropylsulfanyl)-3H-pyrrole is CC(C)(C)CSC1=NC(C(C)(C)C)=CC1.CC(C)(C)CSC1=NCC=C1C(C)(C)C.CC(C)(C)CSc1cc(C(C)(C)C)ncn1.CC(C)(C)CSc1ccnc(C(C)(C)C)n1.CC(C)(C)CSc1nocc1C(C)(C)C.Cn1c(C(C)(C)C)cnc1SCC(C)(C)C.Cn1cc(C(C)(C)C)c(SCC(C)(C)C)n1.Cn1cc(C(C)(C)C)nc1SCC(C)(C)C.Cn1nc(SCC(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-2-(2,2-dimethylpropylsulfanyl)-1-methylimidazole;5-tert-butyl-2-(2,2-dimethylpropylsulfanyl)-1-methylimidazole;4-tert-butyl-3-(2,2-dimethylpropylsulfanyl)-1-methylpyrazole;5-tert-butyl-3-(2,2-dimethylpropylsulfanyl)-1-methylpyrazole;4-tert-butyl-3-(2,2-dimethylpropylsulfanyl)-1,2-oxazole;2-tert-butyl-4-(2,2-dimethylpropylsulfanyl)pyrimidine;4-tert-butyl-6-(2,2-dimethylpropylsulfanyl)pyrimidine;4-tert-butyl-5-(2,2-dimethylpropylsulfanyl)-2H-pyrrole;5-tert-butyl-2-(2,2-dimethylpropylsulfanyl)-3H-pyrrole?
The InChIKey is IEIQSLZVYOIKID-UHFFFAOYSA-N. The full InChI is InChI=1S/4C13H24N2S.2C13H22N2S.2C13H23NS.C12H21NOS/c1-12(2,3)9-16-11-14-10(8-15(11)7)13(4,5)6;1-12(2,3)9-16-11-14-8-10(15(11)7)13(4,5)6;1-12(2,3)9-16-11-10(13(4,5)6)8-15(7)14-11;1-12(2,3)9-16-11-8-10(13(4,5)6)15(7)14-11;1-12(2,3)8-16-11-7-10(13(4,5)6)14-9-15-11;1-12(2,3)9-16-10-7-8-14-11(15-10)13(4,5)6;1-12(2,3)9-15-11-10(7-8-14-11)13(4,5)6;1-12(2,3)9-15-11-8-7-10(14-11)13(4,5)6;1-11(2,3)8-15-10-9(7-14-13-10)12(4,5)6/h4*8H,9H2,1-7H3;7,9H,8H2,1-6H3;7-8H,9H2,1-6H3;2*7H,8-9H2,1-6H3;7H,8H2,1-6H3.
What are the key properties of 4-tert-butyl-2-(2,2-dimethylpropylsulfanyl)-1-methylimidazole;5-tert-butyl-2-(2,2-dimethylpropylsulfanyl)-1-methylimidazole;4-tert-butyl-3-(2,2-dimethylpropylsulfanyl)-1-methylpyrazole;5-tert-butyl-3-(2,2-dimethylpropylsulfanyl)-1-methylpyrazole;4-tert-butyl-3-(2,2-dimethylpropylsulfanyl)-1,2-oxazole;2-tert-butyl-4-(2,2-dimethylpropylsulfanyl)pyrimidine;4-tert-butyl-6-(2,2-dimethylpropylsulfanyl)pyrimidine;4-tert-butyl-5-(2,2-dimethylpropylsulfanyl)-2H-pyrrole;5-tert-butyl-2-(2,2-dimethylpropylsulfanyl)-3H-pyrrole?
4-tert-butyl-2-(2,2-dimethylpropylsulfanyl)-1-methylimidazole;5-tert-butyl-2-(2,2-dimethylpropylsulfanyl)-1-methylimidazole;4-tert-butyl-3-(2,2-dimethylpropylsulfanyl)-1-methylpyrazole;5-tert-butyl-3-(2,2-dimethylpropylsulfanyl)-1-methylpyrazole;4-tert-butyl-3-(2,2-dimethylpropylsulfanyl)-1,2-oxazole;2-tert-butyl-4-(2,2-dimethylpropylsulfanyl)pyrimidine;4-tert-butyl-6-(2,2-dimethylpropylsulfanyl)pyrimidine;4-tert-butyl-5-(2,2-dimethylpropylsulfanyl)-2H-pyrrole;5-tert-butyl-2-(2,2-dimethylpropylsulfanyl)-3H-pyrrole has a molecular weight of 2116.64 g/mol, XLogP of 36.01, 16 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(2,2-dimethylpropylsulfanyl)-1-methylimidazole;5-tert-butyl-2-(2,2-dimethylpropylsulfanyl)-1-methylimidazole;4-tert-butyl-3-(2,2-dimethylpropylsulfanyl)-1-methylpyrazole;5-tert-butyl-3-(2,2-dimethylpropylsulfanyl)-1-methylpyrazole;4-tert-butyl-3-(2,2-dimethylpropylsulfanyl)-1,2-oxazole;2-tert-butyl-4-(2,2-dimethylpropylsulfanyl)pyrimidine;4-tert-butyl-6-(2,2-dimethylpropylsulfanyl)pyrimidine;4-tert-butyl-5-(2,2-dimethylpropylsulfanyl)-2H-pyrrole;5-tert-butyl-2-(2,2-dimethylpropylsulfanyl)-3H-pyrrole is sourced from PubChem (CID 158674499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).