1-(4-tert-butyl-1,3-thiazol-2-yl)-4-methylsulfanylbutan-2-one

C12H19NOS2 — CID 105118448

IUPAC1-(4-tert-butyl-1,3-thiazol-2-yl)-4-methylsulfanylbutan-2-one
SMILESCSCCC(=O)Cc1nc(C(C)(C)C)cs1
InChIInChI=1S/C12H19NOS2/c1-12(2,3)10-8-16-11(13-10)7-9(14)5-6-15-4/h8H,5-7H2,1-4H3
InChIKeyBSLVQVGSOXGFDO-UHFFFAOYSA-N
MW257.42 g/mol
LogP3.31
Rot. Bonds5

About 1-(4-tert-butyl-1,3-thiazol-2-yl)-4-methylsulfanylbutan-2-one

1-(4-tert-butyl-1,3-thiazol-2-yl)-4-methylsulfanylbutan-2-one (PubChem CID 105118448) has the molecular formula C12H19NOS2 and a molecular weight of 257.42 g/mol. Its IUPAC name is 1-(4-tert-butyl-1,3-thiazol-2-yl)-4-methylsulfanylbutan-2-one.

Molecular Properties

Compound Name1-(4-tert-butyl-1,3-thiazol-2-yl)-4-methylsulfanylbutan-2-one
PubChem CID105118448
Molecular FormulaC12H19NOS2
Molecular Weight257.42 g/mol
Exact Mass257.09
IUPAC Name1-(4-tert-butyl-1,3-thiazol-2-yl)-4-methylsulfanylbutan-2-one
SMILESCSCCC(=O)Cc1nc(C(C)(C)C)cs1
InChIInChI=1S/C12H19NOS2/c1-12(2,3)10-8-16-11(13-10)7-9(14)5-6-15-4/h8H,5-7H2,1-4H3
InChIKeyBSLVQVGSOXGFDO-UHFFFAOYSA-N
XLogP3.31
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.42
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-1-(4-tert-butyl-1,3-thiazol-2-yl)butan-2-one
CID 116550750
1-(4-tert-butyl-1,3-thiazol-2-yl)-4,4-dimethylpentan-2-one
CID 79820417
1-(4-tert-butyl-1,3-thiazol-2-yl)-5,5,5-trifluoropentan-2-one
CID 79954595
1-(4-tert-butyl-1,3-thiazol-2-yl)decan-2-one
CID 115786938
1-(4-tert-butyl-1,3-thiazol-2-yl)-5-methoxypentan-2-one
CID 79820419
1-(4-tert-butyl-1,3-thiazol-2-yl)-5-phenylpentan-2-one
CID 105118402
1-(4-tert-butyl-1,3-thiazol-2-yl)-3-cyclopentylsulfanylpropan-2-one
CID 79820106
1-(2-amino-1,3-thiazol-4-yl)-3-(4-tert-butyl-1,3-thiazol-2-yl)propan-2-one
CID 116575717
1-(4-tert-butyl-1,3-thiazol-2-yl)-3-propoxypropan-2-one
CID 79819641
1-(4-tert-butyl-1,3-thiazol-2-yl)-3-(3,5-difluorophenyl)propan-2-one
CID 79827680
1-(4-tert-butyl-1,3-thiazol-2-yl)-3-thiophen-3-ylpropan-2-one
CID 105118447
3-amino-1-(4-tert-butyl-1,3-thiazol-2-yl)butan-2-one
CID 116551747

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-1,3-thiazol-2-yl)-4-methylsulfanylbutan-2-one?
The IUPAC name of 1-(4-tert-butyl-1,3-thiazol-2-yl)-4-methylsulfanylbutan-2-one (CID 105118448) is 1-(4-tert-butyl-1,3-thiazol-2-yl)-4-methylsulfanylbutan-2-one.
What is the SMILES notation for 1-(4-tert-butyl-1,3-thiazol-2-yl)-4-methylsulfanylbutan-2-one?
The canonical SMILES for 1-(4-tert-butyl-1,3-thiazol-2-yl)-4-methylsulfanylbutan-2-one is CSCCC(=O)Cc1nc(C(C)(C)C)cs1.
What is the InChIKey of 1-(4-tert-butyl-1,3-thiazol-2-yl)-4-methylsulfanylbutan-2-one?
The InChIKey is BSLVQVGSOXGFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS2/c1-12(2,3)10-8-16-11(13-10)7-9(14)5-6-15-4/h8H,5-7H2,1-4H3.
What are the key properties of 1-(4-tert-butyl-1,3-thiazol-2-yl)-4-methylsulfanylbutan-2-one?
1-(4-tert-butyl-1,3-thiazol-2-yl)-4-methylsulfanylbutan-2-one has a molecular weight of 257.42 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-1,3-thiazol-2-yl)-4-methylsulfanylbutan-2-one is sourced from PubChem (CID 105118448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).