5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,1,3-benzothiadiazole;6-tert-butyl-4H-1,4-benzothiazin-3-one;5-tert-butyl-2,1,3-benzoxadiazole;6-tert-butyl-4H-1,4-benzoxazin-3-one;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine;6-tert-butyl-7-fluoro-4H-1,4-benzothiazin-3-one;6-tert-butyl-3-methylidene-4H-pyrido[3,2-b][1,4]oxazine;6-tert-butyl-4H-pyrido[3,2-b][1,4]thiazin-3-one;[(E)-3,3-dimethylbut-1-enyl]benzene;2-[(E)-3,3-dimethylbut-1-enyl]pyridine

C136H174FN13O13S4 — CID 159872130

IUPAC5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,1,3-benzothiadiazole;6-tert-butyl-4H-1,4-benzothiazin-3-one;5-tert-butyl-2,1,3-benzoxadiazole;6-tert-butyl-4H-1,4-benzoxazin-3-one;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine;6-tert-butyl-7-fluoro-4H-1,4-benzothiazin-3-one;6-tert-butyl-3-methylidene-4H-pyrido[3,2-b][1,4]oxazine;6-tert-butyl-4H-pyrido[3,2-b][1,4]thiazin-3-one;[(E)-3,3-dimethylbut-1-enyl]benzene;2-[(E)-3,3-dimethylbut-1-enyl]pyridine
SMILESC=C1COc2ccc(C(C)(C)C)nc2N1.CC(C)(C)/C=C/c1ccccc1.CC(C)(C)/C=C/c1ccccn1.CC(C)(C)c1cc2c(cc1F)SCC(=O)N2.CC(C)(C)c1cc2c(cn1)OCCO2.CC(C)(C)c1ccc2c(c1)NC(=O)CO2.CC(C)(C)c1ccc2c(c1)NC(=O)CS2.CC(C)(C)c1ccc2c(c1)OCCO2.CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1ccc2c(n1)NC(=O)CS2.CC(C)(C)c1ccc2nonc2c1.CC(C)(C)c1ccc2nsnc2c1
InChIInChI=1S/C12H14FNOS.C12H16N2O.C12H15NO2.C12H15NOS.C12H16O2.C12H16.C11H14N2OS.C11H15NO2.C11H15N.C11H14O2.C10H12N2O.C10H12N2S/c1-12(2,3)7-4-9-10(5-8(7)13)16-6-11(15)14-9;1-8-7-15-9-5-6-10(12(2,3)4)14-11(9)13-8;2*1-12(2,3)8-4-5-10-9(6-8)13-11(14)7-15-10;1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10;1-12(2,3)10-9-11-7-5-4-6-8-11;1-11(2,3)8-5-4-7-10(12-8)13-9(14)6-15-7;1-11(2,3)10-6-8-9(7-12-10)14-5-4-13-8;1-11(2,3)8-7-10-6-4-5-9-12-10;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;2*1-10(2,3)7-4-5-8-9(6-7)12-13-11-8/h4-5H,6H2,1-3H3,(H,14,15);5-6H,1,7H2,2-4H3,(H,13,14);2*4-6H,7H2,1-3H3,(H,13,14);4-5,8H,6-7H2,1-3H3;4-10H,1-3H3;4-5H,6H2,1-3H3,(H,12,13,14);6-7H,4-5H2,1-3H3;4-9H,1-3H3;4-6H,7H2,1-3H3;2*4-6H,1-3H3/b;;;;;10-9+;;;8-7+;;;
InChIKeyNSMHKWJZBMGCHW-SOQDTOIHSA-N
MW2346.23 g/mol
LogP33.65
Rot. Bonds2

About 5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,1,3-benzothiadiazole;6-tert-butyl-4H-1,4-benzothiazin-3-one;5-tert-butyl-2,1,3-benzoxadiazole;6-tert-butyl-4H-1,4-benzoxazin-3-one;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine;6-tert-butyl-7-fluoro-4H-1,4-benzothiazin-3-one;6-tert-butyl-3-methylidene-4H-pyrido[3,2-b][1,4]oxazine;6-tert-butyl-4H-pyrido[3,2-b][1,4]thiazin-3-one;[(E)-3,3-dimethylbut-1-enyl]benzene;2-[(E)-3,3-dimethylbut-1-enyl]pyridine

5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,1,3-benzothiadiazole;6-tert-butyl-4H-1,4-benzothiazin-3-one;5-tert-butyl-2,1,3-benzoxadiazole;6-tert-butyl-4H-1,4-benzoxazin-3-one;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine;6-tert-butyl-7-fluoro-4H-1,4-benzothiazin-3-one;6-tert-butyl-3-methylidene-4H-pyrido[3,2-b][1,4]oxazine;6-tert-butyl-4H-pyrido[3,2-b][1,4]thiazin-3-one;[(E)-3,3-dimethylbut-1-enyl]benzene;2-[(E)-3,3-dimethylbut-1-enyl]pyridine (PubChem CID 159872130) has the molecular formula C136H174FN13O13S4 and a molecular weight of 2346.23 g/mol. Its IUPAC name is 5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,1,3-benzothiadiazole;6-tert-butyl-4H-1,4-benzothiazin-3-one;5-tert-butyl-2,1,3-benzoxadiazole;6-tert-butyl-4H-1,4-benzoxazin-3-one;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine;6-tert-butyl-7-fluoro-4H-1,4-benzothiazin-3-one;6-tert-butyl-3-methylidene-4H-pyrido[3,2-b][1,4]oxazine;6-tert-butyl-4H-pyrido[3,2-b][1,4]thiazin-3-one;[(E)-3,3-dimethylbut-1-enyl]benzene;2-[(E)-3,3-dimethylbut-1-enyl]pyridine.

Molecular Properties

Compound Name5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,1,3-benzothiadiazole;6-tert-butyl-4H-1,4-benzothiazin-3-one;5-tert-butyl-2,1,3-benzoxadiazole;6-tert-butyl-4H-1,4-benzoxazin-3-one;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine;6-tert-butyl-7-fluoro-4H-1,4-benzothiazin-3-one;6-tert-butyl-3-methylidene-4H-pyrido[3,2-b][1,4]oxazine;6-tert-butyl-4H-pyrido[3,2-b][1,4]thiazin-3-one;[(E)-3,3-dimethylbut-1-enyl]benzene;2-[(E)-3,3-dimethylbut-1-enyl]pyridine
PubChem CID159872130
Molecular FormulaC136H174FN13O13S4
Molecular Weight2346.23 g/mol
Exact Mass2344.22
IUPAC Name5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,1,3-benzothiadiazole;6-tert-butyl-4H-1,4-benzothiazin-3-one;5-tert-butyl-2,1,3-benzoxadiazole;6-tert-butyl-4H-1,4-benzoxazin-3-one;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine;6-tert-butyl-7-fluoro-4H-1,4-benzothiazin-3-one;6-tert-butyl-3-methylidene-4H-pyrido[3,2-b][1,4]oxazine;6-tert-butyl-4H-pyrido[3,2-b][1,4]thiazin-3-one;[(E)-3,3-dimethylbut-1-enyl]benzene;2-[(E)-3,3-dimethylbut-1-enyl]pyridine
SMILESC=C1COc2ccc(C(C)(C)C)nc2N1.CC(C)(C)/C=C/c1ccccc1.CC(C)(C)/C=C/c1ccccn1.CC(C)(C)c1cc2c(cc1F)SCC(=O)N2.CC(C)(C)c1cc2c(cn1)OCCO2.CC(C)(C)c1ccc2c(c1)NC(=O)CO2.CC(C)(C)c1ccc2c(c1)NC(=O)CS2.CC(C)(C)c1ccc2c(c1)OCCO2.CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1ccc2c(n1)NC(=O)CS2.CC(C)(C)c1ccc2nonc2c1.CC(C)(C)c1ccc2nsnc2c1
InChIInChI=1S/C12H14FNOS.C12H16N2O.C12H15NO2.C12H15NOS.C12H16O2.C12H16.C11H14N2OS.C11H15NO2.C11H15N.C11H14O2.C10H12N2O.C10H12N2S/c1-12(2,3)7-4-9-10(5-8(7)13)16-6-11(15)14-9;1-8-7-15-9-5-6-10(12(2,3)4)14-11(9)13-8;2*1-12(2,3)8-4-5-10-9(6-8)13-11(14)7-15-10;1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10;1-12(2,3)10-9-11-7-5-4-6-8-11;1-11(2,3)8-5-4-7-10(12-8)13-9(14)6-15-7;1-11(2,3)10-6-8-9(7-12-10)14-5-4-13-8;1-11(2,3)8-7-10-6-4-5-9-12-10;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;2*1-10(2,3)7-4-5-8-9(6-7)12-13-11-8/h4-5H,6H2,1-3H3,(H,14,15);5-6H,1,7H2,2-4H3,(H,13,14);2*4-6H,7H2,1-3H3,(H,13,14);4-5,8H,6-7H2,1-3H3;4-10H,1-3H3;4-5H,6H2,1-3H3,(H,12,13,14);6-7H,4-5H2,1-3H3;4-9H,1-3H3;4-6H,7H2,1-3H3;2*4-6H,1-3H3/b;;;;;10-9+;;;8-7+;;;
InChIKeyNSMHKWJZBMGCHW-SOQDTOIHSA-N
XLogP33.65
TPSA318.53 Ų
H-Bond Donors5
H-Bond Acceptors26
Rotatable Bonds2
Heavy Atoms167
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002346.23
LogP ≤ 533.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1026

Analyze 5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,1,3-benzothiadiazole;6-tert-butyl-4H-1,4-benzothiazin-3-one;5-tert-butyl-2,1,3-benzoxadiazole;6-tert-butyl-4H-1,4-benzoxazin-3-one;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine;6-tert-butyl-7-fluoro-4H-1,4-benzothiazin-3-one;6-tert-butyl-3-methylidene-4H-pyrido[3,2-b][1,4]oxazine;6-tert-butyl-4H-pyrido[3,2-b][1,4]thiazin-3-one;[(E)-3,3-dimethylbut-1-enyl]benzene;2-[(E)-3,3-dimethylbut-1-enyl]pyridine with MolForge

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Launch Full Analysis

Related Compounds

7-[3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-fluoro-6-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-benzodioxol-5-yl]-1H-benzimidazol-2-yl]-8-quinoxalin-2-yl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-5-yl)-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl]-1H-pyrido[2,3-b][1,4]thiazin-2-one
CID 173185356
6-tert-butyl-4H-1,4-benzothiazin-3-one;6-tert-butyl-4H-1,4-benzoxazin-3-one;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine;6-tert-butyl-7-fluoro-4H-1,4-benzothiazin-3-one;6-tert-butyl-4H-pyrido[3,2-b][1,4]oxazin-3-one;6-tert-butyl-4H-pyrido[3,2-b][1,4]thiazin-3-one
CID 157999097
5-Tert-butyl-2,1,3-benzothiadiazole;5-tert-butyl-2,1,3-benzoxadiazole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2-methyl-1,3-benzothiazole;5-tert-butyl-2-methyl-[1,3]thiazolo[4,5-b]pyridine;6-tert-butyl-2-methyl-[1,3]thiazolo[5,4-b]pyridine;6-tert-butylquinoxaline;5-tert-butyl-[1,3]thiazolo[4,5-b]pyridine;6-tert-butyl-[1,3]thiazolo[5,4-b]pyridine;2,3-dihydro-1-benzofuran;2,3-dihydrofuro[2,3-b]pyridine;2,3-dihydrofuro[3,2-b]pyridine;2,2-dimethyl-1,3-benzodioxole;nonakis(2,2-dimethylpropane);4-fluoro-1,8-naphthyridine;5-fluoroquinoxaline;1,5-naphthyridine;1,8-naphthyridine;quinoline
CID 158505680
5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,1,3-benzothiadiazole;6-tert-butyl-4H-1,4-benzothiazin-3-one;5-tert-butyl-2,1,3-benzoxadiazole;6-tert-butyl-4H-1,4-benzoxazin-3-one;5-tert-butyl-3H-1,3-benzoxazol-2-one;7-tert-butyl-3,4-dihydro-2H-1,5-benzodioxepine;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine;6-tert-butyl-7-fluoro-4H-1,4-benzothiazin-3-one;5-tert-butyl-2-methyl-1-benzofuran;6-tert-butyl-4H-pyrido[3,2-b][1,4]thiazin-3-one;[(E)-3,3-dimethylbut-1-enyl]benzene;2-[(E)-3,3-dimethylbut-1-enyl]pyridine;3,3-dimethylbutylbenzene;2,2-dimethylpropoxybenzene
CID 158871887
5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,1,3-benzothiadiazole;6-tert-butyl-4H-1,4-benzothiazin-3-one;5-tert-butyl-2,1,3-benzoxadiazole;6-tert-butyl-4H-1,4-benzoxazin-3-one;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine;6-tert-butyl-7-fluoro-4H-1,4-benzothiazin-3-one;6-tert-butyl-4H-pyrido[3,2-b][1,4]oxazin-3-one;6-tert-butyl-4H-pyrido[3,2-b][1,4]thiazin-3-one;[(E)-3,3-dimethylbut-1-enyl]benzene;2-[(E)-3,3-dimethylbut-1-enyl]pyridine
CID 159124784
5-tert-butyl-1,3-benzodioxole;6-tert-butyl-4H-1,4-benzothiazin-3-one;6-tert-butyl-4H-1,4-benzoxazin-3-one;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine;6-tert-butyl-7-fluoro-4H-1,4-benzothiazin-3-one;2-tert-butylnaphthalene;6-tert-butyl-4H-pyrido[3,2-b][1,4]oxazin-3-one;6-tert-butyl-4H-pyrido[3,2-b][1,4]thiazin-3-one;2-tert-butylquinoxaline;2-tert-butylsulfanylthiophene;[(E)-3,3-dimethylbut-1-enyl]benzene;2-[(E)-3,3-dimethylbut-1-enyl]-1,4-difluorobenzene;2-[(E)-3,3-dimethylbut-1-enyl]pyridine
CID 159395521
6-tert-butyl-4a,8a-dihydro-4H-pyrido[3,2-b][1,4]oxazin-3-one;5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,1,3-benzothiadiazole;6-tert-butyl-4H-1,4-benzothiazin-3-one;5-tert-butyl-2,1,3-benzoxadiazole;6-tert-butyl-4H-1,4-benzoxazin-3-one;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine;6-tert-butyl-7-fluoro-4H-1,4-benzothiazin-3-one;6-tert-butyl-4H-pyrido[3,2-b][1,4]thiazin-3-one;[(E)-3,3-dimethylbut-1-enyl]benzene;2-[(E)-3,3-dimethylbut-1-enyl]pyridine
CID 159616642
5-tert-butyl-2,1,3-benzothiadiazole;6-tert-butyl-4H-1,4-benzothiazin-3-one;6-tert-butyl-4H-1,4-benzoxazin-3-one;7-tert-butyl-3,4-dihydro-2H-1,5-benzodioxepine;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;7-tert-butyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine;6-tert-butyl-7-fluoro-4H-1,4-benzothiazin-3-one;6-tert-butyl-4H-pyrido[3,2-b][1,4]oxazin-3-one;6-tert-butyl-4H-pyrido[3,2-b][1,4]thiazin-3-one;2-tert-butylquinoxaline;2-tert-butylsulfanylthiophene;[(E)-3,3-dimethylbut-1-enyl]benzene;3,3-dimethylbutylbenzene;2,2-dimethylpropoxybenzene
CID 159697041
5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,1,3-benzothiadiazole;6-tert-butyl-4H-1,4-benzothiazin-3-one;6-tert-butyl-4H-1,4-benzoxazin-3-one;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine;6-tert-butyl-7-fluoro-4H-1,4-benzothiazin-3-one;6-tert-butyl-4H-pyrido[3,2-b][1,4]oxazin-3-one;6-tert-butyl-4H-pyrido[3,2-b][1,4]thiazin-3-one;[(E)-3,3-dimethylbut-1-enyl]benzene;2-[(E)-3,3-dimethylbut-1-enyl]pyridine;5-methyl-2,1,3-benzoxadiazole;propane
CID 160355210
5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,1,3-benzothiadiazole;6-tert-butyl-4H-1,4-benzothiazin-3-one;5-tert-butyl-2,1,3-benzoxadiazole;6-tert-butyl-4H-1,4-benzoxazin-3-one;7-tert-butyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine;6-tert-butyl-7-fluoro-4H-1,4-benzothiazin-3-one;6-tert-butyl-4H-pyrido[3,2-b][1,4]oxazin-3-one;6-tert-butyl-4H-pyrido[3,2-b][1,4]thiazin-3-one;[(E)-3,3-dimethylbut-1-enyl]benzene;2-[(E)-3,3-dimethylbut-1-enyl]pyridine
CID 160898082

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,1,3-benzothiadiazole;6-tert-butyl-4H-1,4-benzothiazin-3-one;5-tert-butyl-2,1,3-benzoxadiazole;6-tert-butyl-4H-1,4-benzoxazin-3-one;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine;6-tert-butyl-7-fluoro-4H-1,4-benzothiazin-3-one;6-tert-butyl-3-methylidene-4H-pyrido[3,2-b][1,4]oxazine;6-tert-butyl-4H-pyrido[3,2-b][1,4]thiazin-3-one;[(E)-3,3-dimethylbut-1-enyl]benzene;2-[(E)-3,3-dimethylbut-1-enyl]pyridine?
The IUPAC name of 5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,1,3-benzothiadiazole;6-tert-butyl-4H-1,4-benzothiazin-3-one;5-tert-butyl-2,1,3-benzoxadiazole;6-tert-butyl-4H-1,4-benzoxazin-3-one;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine;6-tert-butyl-7-fluoro-4H-1,4-benzothiazin-3-one;6-tert-butyl-3-methylidene-4H-pyrido[3,2-b][1,4]oxazine;6-tert-butyl-4H-pyrido[3,2-b][1,4]thiazin-3-one;[(E)-3,3-dimethylbut-1-enyl]benzene;2-[(E)-3,3-dimethylbut-1-enyl]pyridine (CID 159872130) is 5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,1,3-benzothiadiazole;6-tert-butyl-4H-1,4-benzothiazin-3-one;5-tert-butyl-2,1,3-benzoxadiazole;6-tert-butyl-4H-1,4-benzoxazin-3-one;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine;6-tert-butyl-7-fluoro-4H-1,4-benzothiazin-3-one;6-tert-butyl-3-methylidene-4H-pyrido[3,2-b][1,4]oxazine;6-tert-butyl-4H-pyrido[3,2-b][1,4]thiazin-3-one;[(E)-3,3-dimethylbut-1-enyl]benzene;2-[(E)-3,3-dimethylbut-1-enyl]pyridine.
What is the SMILES notation for 5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,1,3-benzothiadiazole;6-tert-butyl-4H-1,4-benzothiazin-3-one;5-tert-butyl-2,1,3-benzoxadiazole;6-tert-butyl-4H-1,4-benzoxazin-3-one;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine;6-tert-butyl-7-fluoro-4H-1,4-benzothiazin-3-one;6-tert-butyl-3-methylidene-4H-pyrido[3,2-b][1,4]oxazine;6-tert-butyl-4H-pyrido[3,2-b][1,4]thiazin-3-one;[(E)-3,3-dimethylbut-1-enyl]benzene;2-[(E)-3,3-dimethylbut-1-enyl]pyridine?
The canonical SMILES for 5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,1,3-benzothiadiazole;6-tert-butyl-4H-1,4-benzothiazin-3-one;5-tert-butyl-2,1,3-benzoxadiazole;6-tert-butyl-4H-1,4-benzoxazin-3-one;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine;6-tert-butyl-7-fluoro-4H-1,4-benzothiazin-3-one;6-tert-butyl-3-methylidene-4H-pyrido[3,2-b][1,4]oxazine;6-tert-butyl-4H-pyrido[3,2-b][1,4]thiazin-3-one;[(E)-3,3-dimethylbut-1-enyl]benzene;2-[(E)-3,3-dimethylbut-1-enyl]pyridine is C=C1COc2ccc(C(C)(C)C)nc2N1.CC(C)(C)/C=C/c1ccccc1.CC(C)(C)/C=C/c1ccccn1.CC(C)(C)c1cc2c(cc1F)SCC(=O)N2.CC(C)(C)c1cc2c(cn1)OCCO2.CC(C)(C)c1ccc2c(c1)NC(=O)CO2.CC(C)(C)c1ccc2c(c1)NC(=O)CS2.CC(C)(C)c1ccc2c(c1)OCCO2.CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1ccc2c(n1)NC(=O)CS2.CC(C)(C)c1ccc2nonc2c1.CC(C)(C)c1ccc2nsnc2c1.
What is the InChIKey of 5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,1,3-benzothiadiazole;6-tert-butyl-4H-1,4-benzothiazin-3-one;5-tert-butyl-2,1,3-benzoxadiazole;6-tert-butyl-4H-1,4-benzoxazin-3-one;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine;6-tert-butyl-7-fluoro-4H-1,4-benzothiazin-3-one;6-tert-butyl-3-methylidene-4H-pyrido[3,2-b][1,4]oxazine;6-tert-butyl-4H-pyrido[3,2-b][1,4]thiazin-3-one;[(E)-3,3-dimethylbut-1-enyl]benzene;2-[(E)-3,3-dimethylbut-1-enyl]pyridine?
The InChIKey is NSMHKWJZBMGCHW-SOQDTOIHSA-N. The full InChI is InChI=1S/C12H14FNOS.C12H16N2O.C12H15NO2.C12H15NOS.C12H16O2.C12H16.C11H14N2OS.C11H15NO2.C11H15N.C11H14O2.C10H12N2O.C10H12N2S/c1-12(2,3)7-4-9-10(5-8(7)13)16-6-11(15)14-9;1-8-7-15-9-5-6-10(12(2,3)4)14-11(9)13-8;2*1-12(2,3)8-4-5-10-9(6-8)13-11(14)7-15-10;1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10;1-12(2,3)10-9-11-7-5-4-6-8-11;1-11(2,3)8-5-4-7-10(12-8)13-9(14)6-15-7;1-11(2,3)10-6-8-9(7-12-10)14-5-4-13-8;1-11(2,3)8-7-10-6-4-5-9-12-10;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;2*1-10(2,3)7-4-5-8-9(6-7)12-13-11-8/h4-5H,6H2,1-3H3,(H,14,15);5-6H,1,7H2,2-4H3,(H,13,14);2*4-6H,7H2,1-3H3,(H,13,14);4-5,8H,6-7H2,1-3H3;4-10H,1-3H3;4-5H,6H2,1-3H3,(H,12,13,14);6-7H,4-5H2,1-3H3;4-9H,1-3H3;4-6H,7H2,1-3H3;2*4-6H,1-3H3/b;;;;;10-9+;;;8-7+;;;.
What are the key properties of 5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,1,3-benzothiadiazole;6-tert-butyl-4H-1,4-benzothiazin-3-one;5-tert-butyl-2,1,3-benzoxadiazole;6-tert-butyl-4H-1,4-benzoxazin-3-one;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine;6-tert-butyl-7-fluoro-4H-1,4-benzothiazin-3-one;6-tert-butyl-3-methylidene-4H-pyrido[3,2-b][1,4]oxazine;6-tert-butyl-4H-pyrido[3,2-b][1,4]thiazin-3-one;[(E)-3,3-dimethylbut-1-enyl]benzene;2-[(E)-3,3-dimethylbut-1-enyl]pyridine?
5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,1,3-benzothiadiazole;6-tert-butyl-4H-1,4-benzothiazin-3-one;5-tert-butyl-2,1,3-benzoxadiazole;6-tert-butyl-4H-1,4-benzoxazin-3-one;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine;6-tert-butyl-7-fluoro-4H-1,4-benzothiazin-3-one;6-tert-butyl-3-methylidene-4H-pyrido[3,2-b][1,4]oxazine;6-tert-butyl-4H-pyrido[3,2-b][1,4]thiazin-3-one;[(E)-3,3-dimethylbut-1-enyl]benzene;2-[(E)-3,3-dimethylbut-1-enyl]pyridine has a molecular weight of 2346.23 g/mol, XLogP of 33.65, 2 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,1,3-benzothiadiazole;6-tert-butyl-4H-1,4-benzothiazin-3-one;5-tert-butyl-2,1,3-benzoxadiazole;6-tert-butyl-4H-1,4-benzoxazin-3-one;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine;6-tert-butyl-7-fluoro-4H-1,4-benzothiazin-3-one;6-tert-butyl-3-methylidene-4H-pyrido[3,2-b][1,4]oxazine;6-tert-butyl-4H-pyrido[3,2-b][1,4]thiazin-3-one;[(E)-3,3-dimethylbut-1-enyl]benzene;2-[(E)-3,3-dimethylbut-1-enyl]pyridine is sourced from PubChem (CID 159872130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).