2-[(E)-3,3-dimethylbut-1-enyl]-4,5-dihydro-1,3-thiazole

C9H15NS — CID 11542847

IUPAC2-[(E)-3,3-dimethylbut-1-enyl]-4,5-dihydro-1,3-thiazole
SMILESCC(C)(C)/C=C/C1=NCCS1
InChIInChI=1S/C9H15NS/c1-9(2,3)5-4-8-10-6-7-11-8/h4-5H,6-7H2,1-3H3/b5-4+
InChIKeyURMRQAUZABRCNU-SNAWJCMRSA-N
MW169.29 g/mol
LogP2.73
Rot. Bonds1

About 2-[(E)-3,3-dimethylbut-1-enyl]-4,5-dihydro-1,3-thiazole

2-[(E)-3,3-dimethylbut-1-enyl]-4,5-dihydro-1,3-thiazole (PubChem CID 11542847) has the molecular formula C9H15NS and a molecular weight of 169.29 g/mol. Its IUPAC name is 2-[(E)-3,3-dimethylbut-1-enyl]-4,5-dihydro-1,3-thiazole.

Molecular Properties

Compound Name2-[(E)-3,3-dimethylbut-1-enyl]-4,5-dihydro-1,3-thiazole
PubChem CID11542847
Molecular FormulaC9H15NS
Molecular Weight169.29 g/mol
Exact Mass169.09
IUPAC Name2-[(E)-3,3-dimethylbut-1-enyl]-4,5-dihydro-1,3-thiazole
SMILESCC(C)(C)/C=C/C1=NCCS1
InChIInChI=1S/C9H15NS/c1-9(2,3)5-4-8-10-6-7-11-8/h4-5H,6-7H2,1-3H3/b5-4+
InChIKeyURMRQAUZABRCNU-SNAWJCMRSA-N
XLogP2.73
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.29
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3,3-dimethylbut-1-enyl]-4,5-dihydro-1,3-thiazole?
The IUPAC name of 2-[(E)-3,3-dimethylbut-1-enyl]-4,5-dihydro-1,3-thiazole (CID 11542847) is 2-[(E)-3,3-dimethylbut-1-enyl]-4,5-dihydro-1,3-thiazole.
What is the SMILES notation for 2-[(E)-3,3-dimethylbut-1-enyl]-4,5-dihydro-1,3-thiazole?
The canonical SMILES for 2-[(E)-3,3-dimethylbut-1-enyl]-4,5-dihydro-1,3-thiazole is CC(C)(C)/C=C/C1=NCCS1.
What is the InChIKey of 2-[(E)-3,3-dimethylbut-1-enyl]-4,5-dihydro-1,3-thiazole?
The InChIKey is URMRQAUZABRCNU-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H15NS/c1-9(2,3)5-4-8-10-6-7-11-8/h4-5H,6-7H2,1-3H3/b5-4+.
What are the key properties of 2-[(E)-3,3-dimethylbut-1-enyl]-4,5-dihydro-1,3-thiazole?
2-[(E)-3,3-dimethylbut-1-enyl]-4,5-dihydro-1,3-thiazole has a molecular weight of 169.29 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3,3-dimethylbut-1-enyl]-4,5-dihydro-1,3-thiazole is sourced from PubChem (CID 11542847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).