7-tert-butyl-7-methylcyclohepta[d][1,3]thiazole

C13H17NS — CID 170755769

IUPAC7-tert-butyl-7-methylcyclohepta[d][1,3]thiazole
SMILESCC(C)(C)C1(C)C=CC=c2ncsc2=C1
InChIInChI=1S/C13H17NS/c1-12(2,3)13(4)7-5-6-10-11(8-13)15-9-14-10/h5-9H,1-4H3
InChIKeyNGTWZMHUKGGSEP-UHFFFAOYSA-N
MW219.35 g/mol
LogP2.33
Rot. Bonds

About 7-tert-butyl-7-methylcyclohepta[d][1,3]thiazole

7-tert-butyl-7-methylcyclohepta[d][1,3]thiazole (PubChem CID 170755769) has the molecular formula C13H17NS and a molecular weight of 219.35 g/mol. Its IUPAC name is 7-tert-butyl-7-methylcyclohepta[d][1,3]thiazole.

Molecular Properties

Compound Name7-tert-butyl-7-methylcyclohepta[d][1,3]thiazole
PubChem CID170755769
Molecular FormulaC13H17NS
Molecular Weight219.35 g/mol
Exact Mass219.11
IUPAC Name7-tert-butyl-7-methylcyclohepta[d][1,3]thiazole
SMILESCC(C)(C)C1(C)C=CC=c2ncsc2=C1
InChIInChI=1S/C13H17NS/c1-12(2,3)13(4)7-5-6-10-11(8-13)15-9-14-10/h5-9H,1-4H3
InChIKeyNGTWZMHUKGGSEP-UHFFFAOYSA-N
XLogP2.33
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
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

7-Methyl-7-propan-2-yl-5-(trifluoromethyl)cyclohepta[d][1,3]thiazole
CID 170755631
5-Fluoro-7-methyl-7-propan-2-ylcyclohepta[d][1,3]thiazole
CID 170756304
7-Ethyl-5-fluoro-7-methylcyclohepta[d][1,3]thiazole
CID 170755443
4-(2-Methylhex-4-en-3-ylidene)-5-propan-2-ylidene-1,3-thiazole
CID 91027427
5,5-Dimethylcyclohepta[d][1,3]thiazole;ethane
CID 141904835
5,5-Dimethylcyclohepta[d][1,3]thiazole
CID 141904836
5,7,7-Trimethylcyclohepta[d][1,3]thiazole
CID 142240545
(4E)-4-[(2E,4Z)-2-tert-butylhexa-2,4-dienylidene]-5-methylidene-1,3-thiazole
CID 142847482
Ethane;5-methylcyclohepta[d][1,3]thiazole
CID 143108302
7,7-Dimethylcyclohepta[d][1,3]thiazole
CID 143871736
Ethane;7-methyl-7-propan-2-ylcyclohepta[d][1,3]thiazole
CID 143877837
7-Methylcyclohepta[d][1,3]thiazole-7-thiol
CID 144790117

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-7-methylcyclohepta[d][1,3]thiazole?
The IUPAC name of 7-tert-butyl-7-methylcyclohepta[d][1,3]thiazole (CID 170755769) is 7-tert-butyl-7-methylcyclohepta[d][1,3]thiazole.
What is the SMILES notation for 7-tert-butyl-7-methylcyclohepta[d][1,3]thiazole?
The canonical SMILES for 7-tert-butyl-7-methylcyclohepta[d][1,3]thiazole is CC(C)(C)C1(C)C=CC=c2ncsc2=C1.
What is the InChIKey of 7-tert-butyl-7-methylcyclohepta[d][1,3]thiazole?
The InChIKey is NGTWZMHUKGGSEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NS/c1-12(2,3)13(4)7-5-6-10-11(8-13)15-9-14-10/h5-9H,1-4H3.
What are the key properties of 7-tert-butyl-7-methylcyclohepta[d][1,3]thiazole?
7-tert-butyl-7-methylcyclohepta[d][1,3]thiazole has a molecular weight of 219.35 g/mol, XLogP of 2.33, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-7-methylcyclohepta[d][1,3]thiazole is sourced from PubChem (CID 170755769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).