ethane;7-methyl-7-propan-2-ylcyclohepta[d][1,3]thiazole

C14H21NS — CID 143877837

IUPACethane;7-methyl-7-propan-2-ylcyclohepta[d][1,3]thiazole
SMILESCC.CC(C)C1(C)C=CC=c2ncsc2=C1
InChIInChI=1S/C12H15NS.C2H6/c1-9(2)12(3)6-4-5-10-11(7-12)14-8-13-10;1-2/h4-9H,1-3H3;1-2H3
InChIKeyUFNZXXKQCCOVPA-UHFFFAOYSA-N
MW235.40 g/mol
LogP2.96
Rot. Bonds1

About ethane;7-methyl-7-propan-2-ylcyclohepta[d][1,3]thiazole

ethane;7-methyl-7-propan-2-ylcyclohepta[d][1,3]thiazole (PubChem CID 143877837) has the molecular formula C14H21NS and a molecular weight of 235.40 g/mol. Its IUPAC name is ethane;7-methyl-7-propan-2-ylcyclohepta[d][1,3]thiazole.

Molecular Properties

Compound Nameethane;7-methyl-7-propan-2-ylcyclohepta[d][1,3]thiazole
PubChem CID143877837
Molecular FormulaC14H21NS
Molecular Weight235.40 g/mol
Exact Mass235.14
IUPAC Nameethane;7-methyl-7-propan-2-ylcyclohepta[d][1,3]thiazole
SMILESCC.CC(C)C1(C)C=CC=c2ncsc2=C1
InChIInChI=1S/C12H15NS.C2H6/c1-9(2)12(3)6-4-5-10-11(7-12)14-8-13-10;1-2/h4-9H,1-3H3;1-2H3
InChIKeyUFNZXXKQCCOVPA-UHFFFAOYSA-N
XLogP2.96
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.40
LogP ≤ 52.96
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
6-ethyl-6,7-dihydro-5H-cyclohepta[d][1,3]thiazole
CID 123560106
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
5,7-dimethyl-7H-cyclohepta[d][1,3]thiazole
CID 143657117
7,7-Dimethylcyclohepta[d][1,3]thiazole
CID 143871736
7-butan-2-yl-5H-cyclohepta[d][1,3]thiazole;ethane
CID 144512962

Frequently Asked Questions

What is the IUPAC name of ethane;7-methyl-7-propan-2-ylcyclohepta[d][1,3]thiazole?
The IUPAC name of ethane;7-methyl-7-propan-2-ylcyclohepta[d][1,3]thiazole (CID 143877837) is ethane;7-methyl-7-propan-2-ylcyclohepta[d][1,3]thiazole.
What is the SMILES notation for ethane;7-methyl-7-propan-2-ylcyclohepta[d][1,3]thiazole?
The canonical SMILES for ethane;7-methyl-7-propan-2-ylcyclohepta[d][1,3]thiazole is CC.CC(C)C1(C)C=CC=c2ncsc2=C1.
What is the InChIKey of ethane;7-methyl-7-propan-2-ylcyclohepta[d][1,3]thiazole?
The InChIKey is UFNZXXKQCCOVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NS.C2H6/c1-9(2)12(3)6-4-5-10-11(7-12)14-8-13-10;1-2/h4-9H,1-3H3;1-2H3.
What are the key properties of ethane;7-methyl-7-propan-2-ylcyclohepta[d][1,3]thiazole?
ethane;7-methyl-7-propan-2-ylcyclohepta[d][1,3]thiazole has a molecular weight of 235.40 g/mol, XLogP of 2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;7-methyl-7-propan-2-ylcyclohepta[d][1,3]thiazole is sourced from PubChem (CID 143877837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).