2-methyl-5-(3,4,4-trimethylpentyl)-1,3-thiazole

C12H21NS — CID 71101010

IUPAC2-methyl-5-(3,4,4-trimethylpentyl)-1,3-thiazole
SMILESCc1ncc(CCC(C)C(C)(C)C)s1
InChIInChI=1S/C12H21NS/c1-9(12(3,4)5)6-7-11-8-13-10(2)14-11/h8-9H,6-7H2,1-5H3
InChIKeyJMCDOYNWGZKDHR-UHFFFAOYSA-N
MW211.37 g/mol
LogP4.07
Rot. Bonds3

About 2-methyl-5-(3,4,4-trimethylpentyl)-1,3-thiazole

2-methyl-5-(3,4,4-trimethylpentyl)-1,3-thiazole (PubChem CID 71101010) has the molecular formula C12H21NS and a molecular weight of 211.37 g/mol. Its IUPAC name is 2-methyl-5-(3,4,4-trimethylpentyl)-1,3-thiazole.

Molecular Properties

Compound Name2-methyl-5-(3,4,4-trimethylpentyl)-1,3-thiazole
PubChem CID71101010
Molecular FormulaC12H21NS
Molecular Weight211.37 g/mol
Exact Mass211.14
IUPAC Name2-methyl-5-(3,4,4-trimethylpentyl)-1,3-thiazole
SMILESCc1ncc(CCC(C)C(C)(C)C)s1
InChIInChI=1S/C12H21NS/c1-9(12(3,4)5)6-7-11-8-13-10(2)14-11/h8-9H,6-7H2,1-5H3
InChIKeyJMCDOYNWGZKDHR-UHFFFAOYSA-N
XLogP4.07
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.37
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(3,4,4-trimethylpentyl)-1,3-thiazole?
The IUPAC name of 2-methyl-5-(3,4,4-trimethylpentyl)-1,3-thiazole (CID 71101010) is 2-methyl-5-(3,4,4-trimethylpentyl)-1,3-thiazole.
What is the SMILES notation for 2-methyl-5-(3,4,4-trimethylpentyl)-1,3-thiazole?
The canonical SMILES for 2-methyl-5-(3,4,4-trimethylpentyl)-1,3-thiazole is Cc1ncc(CCC(C)C(C)(C)C)s1.
What is the InChIKey of 2-methyl-5-(3,4,4-trimethylpentyl)-1,3-thiazole?
The InChIKey is JMCDOYNWGZKDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NS/c1-9(12(3,4)5)6-7-11-8-13-10(2)14-11/h8-9H,6-7H2,1-5H3.
What are the key properties of 2-methyl-5-(3,4,4-trimethylpentyl)-1,3-thiazole?
2-methyl-5-(3,4,4-trimethylpentyl)-1,3-thiazole has a molecular weight of 211.37 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(3,4,4-trimethylpentyl)-1,3-thiazole is sourced from PubChem (CID 71101010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).