tert-butylbenzene;3-tert-butylbenzenesulfonamide;1-tert-butyl-2-chlorobenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-4-fluorobenzene;propan-2-ylcyclopropane;4-propan-2-yloxane;2-propan-2-ylpyridine;3-propan-2-ylpyridine

C90H131Cl3FN3O3S — CID 158726274

IUPACtert-butylbenzene;3-tert-butylbenzenesulfonamide;1-tert-butyl-2-chlorobenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-4-fluorobenzene;propan-2-ylcyclopropane;4-propan-2-yloxane;2-propan-2-ylpyridine;3-propan-2-ylpyridine
SMILESCC(C)(C)c1ccc(Cl)cc1.CC(C)(C)c1ccc(F)cc1.CC(C)(C)c1cccc(Cl)c1.CC(C)(C)c1cccc(S(N)(=O)=O)c1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1Cl.CC(C)C1CC1.CC(C)C1CCOCC1.CC(C)c1ccccn1.CC(C)c1cccnc1
InChIInChI=1S/3C10H13Cl.C10H13F.C10H15NO2S.C10H14.2C8H11N.C8H16O.C6H12/c1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-5-4-6-9(11)7-8;1-10(2,3)8-6-4-5-7-9(8)11;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-5-4-6-9(7-8)14(11,12)13;1-10(2,3)9-7-5-4-6-8-9;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8;1-7(2)8-3-5-9-6-4-8;1-5(2)6-3-4-6/h4*4-7H,1-3H3;4-7H,1-3H3,(H2,11,12,13);4-8H,1-3H3;2*3-7H,1-2H3;7-8H,3-6H2,1-2H3;5-6H,3-4H2,1-2H3
InChIKeyIKNQKJJLSGRTRQ-UHFFFAOYSA-N
MW1460.48 g/mol
LogP27.18
Rot. Bonds5

About tert-butylbenzene;3-tert-butylbenzenesulfonamide;1-tert-butyl-2-chlorobenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-4-fluorobenzene;propan-2-ylcyclopropane;4-propan-2-yloxane;2-propan-2-ylpyridine;3-propan-2-ylpyridine

tert-butylbenzene;3-tert-butylbenzenesulfonamide;1-tert-butyl-2-chlorobenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-4-fluorobenzene;propan-2-ylcyclopropane;4-propan-2-yloxane;2-propan-2-ylpyridine;3-propan-2-ylpyridine (PubChem CID 158726274) has the molecular formula C90H131Cl3FN3O3S and a molecular weight of 1460.48 g/mol. Its IUPAC name is tert-butylbenzene;3-tert-butylbenzenesulfonamide;1-tert-butyl-2-chlorobenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-4-fluorobenzene;propan-2-ylcyclopropane;4-propan-2-yloxane;2-propan-2-ylpyridine;3-propan-2-ylpyridine.

Molecular Properties

Compound Nametert-butylbenzene;3-tert-butylbenzenesulfonamide;1-tert-butyl-2-chlorobenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-4-fluorobenzene;propan-2-ylcyclopropane;4-propan-2-yloxane;2-propan-2-ylpyridine;3-propan-2-ylpyridine
PubChem CID158726274
Molecular FormulaC90H131Cl3FN3O3S
Molecular Weight1460.48 g/mol
Exact Mass1457.90
IUPAC Nametert-butylbenzene;3-tert-butylbenzenesulfonamide;1-tert-butyl-2-chlorobenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-4-fluorobenzene;propan-2-ylcyclopropane;4-propan-2-yloxane;2-propan-2-ylpyridine;3-propan-2-ylpyridine
SMILESCC(C)(C)c1ccc(Cl)cc1.CC(C)(C)c1ccc(F)cc1.CC(C)(C)c1cccc(Cl)c1.CC(C)(C)c1cccc(S(N)(=O)=O)c1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1Cl.CC(C)C1CC1.CC(C)C1CCOCC1.CC(C)c1ccccn1.CC(C)c1cccnc1
InChIInChI=1S/3C10H13Cl.C10H13F.C10H15NO2S.C10H14.2C8H11N.C8H16O.C6H12/c1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-5-4-6-9(11)7-8;1-10(2,3)8-6-4-5-7-9(8)11;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-5-4-6-9(7-8)14(11,12)13;1-10(2,3)9-7-5-4-6-8-9;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8;1-7(2)8-3-5-9-6-4-8;1-5(2)6-3-4-6/h4*4-7H,1-3H3;4-7H,1-3H3,(H2,11,12,13);4-8H,1-3H3;2*3-7H,1-2H3;7-8H,3-6H2,1-2H3;5-6H,3-4H2,1-2H3
InChIKeyIKNQKJJLSGRTRQ-UHFFFAOYSA-N
XLogP27.18
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms101
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001460.48
LogP ≤ 527.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butylbenzene;3-tert-butylbenzenesulfonamide;1-tert-butyl-2-chlorobenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-4-fluorobenzene;propan-2-ylcyclopropane;4-propan-2-yloxane;2-propan-2-ylpyridine;3-propan-2-ylpyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cumene;ethane;2-propan-2-ylpyridine;3-propan-2-ylpyridine
CID 159528038
bis(2-propan-2-ylpyridine);bis(3-propan-2-ylpyridine)
CID 158875666
5-chloro-2-propan-2-ylpyridine;cumene;5-fluoro-2-propan-2-ylpyridine;2-methyl-4-propan-2-ylpyridine;2-methyl-5-propan-2-ylpyridine;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;4-propan-2-yloxane;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-yl-5-(2,2,2-trifluoroethyl)pyridine
CID 159749726
2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine
CID 155572043
3-[1-[1-(oxan-4-yl)ethylamino]ethyl]benzenesulfonamide
CID 103911153
methane;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine
CID 158880002
(R)-oxan-4-yl(pyridin-3-yl)methanamine
CID 15549943
cumene;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine
CID 159892681
cumene;ethane;1-propan-2-ylpiperidin-2-one;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;1-propan-2-ylpyrrolidin-2-one
CID 159188191
cumene;ethane;2-propan-2-ylpyridine
CID 160627938
cumene;methane;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine
CID 161373838
hexakis(carbon dioxide);bis(2-methyl-4-propan-2-ylpyridine);2-propan-2-ylpyridine;bis(3-propan-2-ylpyridine);4-propan-2-ylpyridine
CID 158081858

Frequently Asked Questions

What is the IUPAC name of tert-butylbenzene;3-tert-butylbenzenesulfonamide;1-tert-butyl-2-chlorobenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-4-fluorobenzene;propan-2-ylcyclopropane;4-propan-2-yloxane;2-propan-2-ylpyridine;3-propan-2-ylpyridine?
The IUPAC name of tert-butylbenzene;3-tert-butylbenzenesulfonamide;1-tert-butyl-2-chlorobenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-4-fluorobenzene;propan-2-ylcyclopropane;4-propan-2-yloxane;2-propan-2-ylpyridine;3-propan-2-ylpyridine (CID 158726274) is tert-butylbenzene;3-tert-butylbenzenesulfonamide;1-tert-butyl-2-chlorobenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-4-fluorobenzene;propan-2-ylcyclopropane;4-propan-2-yloxane;2-propan-2-ylpyridine;3-propan-2-ylpyridine.
What is the SMILES notation for tert-butylbenzene;3-tert-butylbenzenesulfonamide;1-tert-butyl-2-chlorobenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-4-fluorobenzene;propan-2-ylcyclopropane;4-propan-2-yloxane;2-propan-2-ylpyridine;3-propan-2-ylpyridine?
The canonical SMILES for tert-butylbenzene;3-tert-butylbenzenesulfonamide;1-tert-butyl-2-chlorobenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-4-fluorobenzene;propan-2-ylcyclopropane;4-propan-2-yloxane;2-propan-2-ylpyridine;3-propan-2-ylpyridine is CC(C)(C)c1ccc(Cl)cc1.CC(C)(C)c1ccc(F)cc1.CC(C)(C)c1cccc(Cl)c1.CC(C)(C)c1cccc(S(N)(=O)=O)c1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1Cl.CC(C)C1CC1.CC(C)C1CCOCC1.CC(C)c1ccccn1.CC(C)c1cccnc1.
What is the InChIKey of tert-butylbenzene;3-tert-butylbenzenesulfonamide;1-tert-butyl-2-chlorobenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-4-fluorobenzene;propan-2-ylcyclopropane;4-propan-2-yloxane;2-propan-2-ylpyridine;3-propan-2-ylpyridine?
The InChIKey is IKNQKJJLSGRTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C10H13Cl.C10H13F.C10H15NO2S.C10H14.2C8H11N.C8H16O.C6H12/c1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-5-4-6-9(11)7-8;1-10(2,3)8-6-4-5-7-9(8)11;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-5-4-6-9(7-8)14(11,12)13;1-10(2,3)9-7-5-4-6-8-9;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8;1-7(2)8-3-5-9-6-4-8;1-5(2)6-3-4-6/h4*4-7H,1-3H3;4-7H,1-3H3,(H2,11,12,13);4-8H,1-3H3;2*3-7H,1-2H3;7-8H,3-6H2,1-2H3;5-6H,3-4H2,1-2H3.
What are the key properties of tert-butylbenzene;3-tert-butylbenzenesulfonamide;1-tert-butyl-2-chlorobenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-4-fluorobenzene;propan-2-ylcyclopropane;4-propan-2-yloxane;2-propan-2-ylpyridine;3-propan-2-ylpyridine?
tert-butylbenzene;3-tert-butylbenzenesulfonamide;1-tert-butyl-2-chlorobenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-4-fluorobenzene;propan-2-ylcyclopropane;4-propan-2-yloxane;2-propan-2-ylpyridine;3-propan-2-ylpyridine has a molecular weight of 1460.48 g/mol, XLogP of 27.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylbenzene;3-tert-butylbenzenesulfonamide;1-tert-butyl-2-chlorobenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-4-fluorobenzene;propan-2-ylcyclopropane;4-propan-2-yloxane;2-propan-2-ylpyridine;3-propan-2-ylpyridine is sourced from PubChem (CID 158726274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).