2-tert-butyl-4,5-dimethyl-4,5-dihydro-1,3-thiazole

C9H17NS — CID 59262985

IUPAC2-tert-butyl-4,5-dimethyl-4,5-dihydro-1,3-thiazole
SMILESCC1N=C(C(C)(C)C)SC1C
InChIInChI=1S/C9H17NS/c1-6-7(2)11-8(10-6)9(3,4)5/h6-7H,1-5H3
InChIKeyXEGJHBAZWGUUPN-UHFFFAOYSA-N
MW171.31 g/mol
LogP2.95
Rot. Bonds

About 2-tert-butyl-4,5-dimethyl-4,5-dihydro-1,3-thiazole

2-tert-butyl-4,5-dimethyl-4,5-dihydro-1,3-thiazole (PubChem CID 59262985) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is 2-tert-butyl-4,5-dimethyl-4,5-dihydro-1,3-thiazole.

Molecular Properties

Compound Name2-tert-butyl-4,5-dimethyl-4,5-dihydro-1,3-thiazole
PubChem CID59262985
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC Name2-tert-butyl-4,5-dimethyl-4,5-dihydro-1,3-thiazole
SMILESCC1N=C(C(C)(C)C)SC1C
InChIInChI=1S/C9H17NS/c1-6-7(2)11-8(10-6)9(3,4)5/h6-7H,1-5H3
InChIKeyXEGJHBAZWGUUPN-UHFFFAOYSA-N
XLogP2.95
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.31
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4,5-dimethyl-4,5-dihydro-1,3-thiazole?
The IUPAC name of 2-tert-butyl-4,5-dimethyl-4,5-dihydro-1,3-thiazole (CID 59262985) is 2-tert-butyl-4,5-dimethyl-4,5-dihydro-1,3-thiazole.
What is the SMILES notation for 2-tert-butyl-4,5-dimethyl-4,5-dihydro-1,3-thiazole?
The canonical SMILES for 2-tert-butyl-4,5-dimethyl-4,5-dihydro-1,3-thiazole is CC1N=C(C(C)(C)C)SC1C.
What is the InChIKey of 2-tert-butyl-4,5-dimethyl-4,5-dihydro-1,3-thiazole?
The InChIKey is XEGJHBAZWGUUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NS/c1-6-7(2)11-8(10-6)9(3,4)5/h6-7H,1-5H3.
What are the key properties of 2-tert-butyl-4,5-dimethyl-4,5-dihydro-1,3-thiazole?
2-tert-butyl-4,5-dimethyl-4,5-dihydro-1,3-thiazole has a molecular weight of 171.31 g/mol, XLogP of 2.95, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4,5-dimethyl-4,5-dihydro-1,3-thiazole is sourced from PubChem (CID 59262985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).