5-(2-methylbutan-2-yl)-5H-cyclohepta[d][1,3]thiazole

C13H17NS — CID 145130228

IUPAC5-(2-methylbutan-2-yl)-5H-cyclohepta[d][1,3]thiazole
SMILESCCC(C)(C)C1C=CC=c2scnc2=C1
InChIInChI=1S/C13H17NS/c1-4-13(2,3)10-6-5-7-12-11(8-10)14-9-15-12/h5-10H,4H2,1-3H3
InChIKeyBFDVNPYYVFBTJY-UHFFFAOYSA-N
MW219.35 g/mol
LogP2.33
Rot. Bonds2

About 5-(2-methylbutan-2-yl)-5H-cyclohepta[d][1,3]thiazole

5-(2-methylbutan-2-yl)-5H-cyclohepta[d][1,3]thiazole (PubChem CID 145130228) has the molecular formula C13H17NS and a molecular weight of 219.35 g/mol. Its IUPAC name is 5-(2-methylbutan-2-yl)-5H-cyclohepta[d][1,3]thiazole.

Molecular Properties

Compound Name5-(2-methylbutan-2-yl)-5H-cyclohepta[d][1,3]thiazole
PubChem CID145130228
Molecular FormulaC13H17NS
Molecular Weight219.35 g/mol
Exact Mass219.11
IUPAC Name5-(2-methylbutan-2-yl)-5H-cyclohepta[d][1,3]thiazole
SMILESCCC(C)(C)C1C=CC=c2scnc2=C1
InChIInChI=1S/C13H17NS/c1-4-13(2,3)10-6-5-7-12-11(8-10)14-9-15-12/h5-10H,4H2,1-3H3
InChIKeyBFDVNPYYVFBTJY-UHFFFAOYSA-N
XLogP2.33
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-Fluoro-7-methyl-7-propan-2-ylcyclohepta[d][1,3]thiazole
CID 170756304
5,5-Dimethyl-4a,5a-dihydrocyclopropa[f][1,3]benzothiazole
CID 89109725
(4E,5E)-5-(3,5-dimethylhexylidene)-4-ethylidene-1,3-thiazole
CID 89435831
6-ethyl-6,7-dihydro-5H-cyclohepta[d][1,3]thiazole
CID 123560106
5,5-Dimethylcyclohepta[d][1,3]thiazole;ethane
CID 141904835
(4E)-4-[(2E,4Z)-2-tert-butylhexa-2,4-dienylidene]-5-methylidene-1,3-thiazole
CID 142847482
Ethane;7-methyl-7-propan-2-ylcyclohepta[d][1,3]thiazole
CID 143877837
7-butan-2-yl-5H-cyclohepta[d][1,3]thiazole;ethane
CID 144512962
5-ethyl-5H-cyclohepta[d][1,3]thiazole;propane
CID 145130285
5-Methyl-5-propan-2-ylcyclohepta[d][1,3]thiazole
CID 148629209
6,7,7-Trimethyl-5-propan-2-ylcyclohepta[d][1,3]thiazole
CID 153635468
Ethane;7-ethyl-5-fluoro-7-methylcyclohepta[d][1,3]thiazole
CID 170755442

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylbutan-2-yl)-5H-cyclohepta[d][1,3]thiazole?
The IUPAC name of 5-(2-methylbutan-2-yl)-5H-cyclohepta[d][1,3]thiazole (CID 145130228) is 5-(2-methylbutan-2-yl)-5H-cyclohepta[d][1,3]thiazole.
What is the SMILES notation for 5-(2-methylbutan-2-yl)-5H-cyclohepta[d][1,3]thiazole?
The canonical SMILES for 5-(2-methylbutan-2-yl)-5H-cyclohepta[d][1,3]thiazole is CCC(C)(C)C1C=CC=c2scnc2=C1.
What is the InChIKey of 5-(2-methylbutan-2-yl)-5H-cyclohepta[d][1,3]thiazole?
The InChIKey is BFDVNPYYVFBTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NS/c1-4-13(2,3)10-6-5-7-12-11(8-10)14-9-15-12/h5-10H,4H2,1-3H3.
What are the key properties of 5-(2-methylbutan-2-yl)-5H-cyclohepta[d][1,3]thiazole?
5-(2-methylbutan-2-yl)-5H-cyclohepta[d][1,3]thiazole has a molecular weight of 219.35 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylbutan-2-yl)-5H-cyclohepta[d][1,3]thiazole is sourced from PubChem (CID 145130228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).