2-[(4-tert-butyl-1,3-thiazol-2-yl)methylsulfanyl]-2-methylpropanoic acid

C12H19NO2S2 — CID 81223515

IUPAC2-[(4-tert-butyl-1,3-thiazol-2-yl)methylsulfanyl]-2-methylpropanoic acid
SMILESCC(C)(SCc1nc(C(C)(C)C)cs1)C(=O)O
InChIInChI=1S/C12H19NO2S2/c1-11(2,3)8-6-16-9(13-8)7-17-12(4,5)10(14)15/h6H,7H2,1-5H3,(H,14,15)
InChIKeyLJDXXRHJKBPGFM-UHFFFAOYSA-N
MW273.42 g/mol
LogP3.54
Rot. Bonds4

About 2-[(4-tert-butyl-1,3-thiazol-2-yl)methylsulfanyl]-2-methylpropanoic acid

2-[(4-tert-butyl-1,3-thiazol-2-yl)methylsulfanyl]-2-methylpropanoic acid (PubChem CID 81223515) has the molecular formula C12H19NO2S2 and a molecular weight of 273.42 g/mol. Its IUPAC name is 2-[(4-tert-butyl-1,3-thiazol-2-yl)methylsulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(4-tert-butyl-1,3-thiazol-2-yl)methylsulfanyl]-2-methylpropanoic acid
PubChem CID81223515
Molecular FormulaC12H19NO2S2
Molecular Weight273.42 g/mol
Exact Mass273.09
IUPAC Name2-[(4-tert-butyl-1,3-thiazol-2-yl)methylsulfanyl]-2-methylpropanoic acid
SMILESCC(C)(SCc1nc(C(C)(C)C)cs1)C(=O)O
InChIInChI=1S/C12H19NO2S2/c1-11(2,3)8-6-16-9(13-8)7-17-12(4,5)10(14)15/h6H,7H2,1-5H3,(H,14,15)
InChIKeyLJDXXRHJKBPGFM-UHFFFAOYSA-N
XLogP3.54
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]propanedioic acid
CID 116868102
3-(4-tert-butyl-1,3-thiazol-2-yl)-2-hydroxypropanoic acid
CID 79819859
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)-4-methylsulfanylbutan-2-one
CID 105118448
2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]butanoic acid
CID 79817832
4-amino-1-(4-tert-butyl-1,3-thiazol-2-yl)butan-2-one
CID 116550750
3-amino-1-(4-tert-butyl-1,3-thiazol-2-yl)butan-2-one
CID 116551747
3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-methylbenzoic acid
CID 81476230
1-(4-tert-butyl-1,3-thiazol-2-yl)-3-ethylpentan-2-one
CID 115786943
3-amino-1-(4-tert-butyl-1,3-thiazol-2-yl)-3-phenylbutan-2-one
CID 116563946
1-(4-tert-butyl-1,3-thiazol-2-yl)-2,3,3-trimethylbutan-2-ol
CID 115401016
1-(4-tert-butyl-1,3-thiazol-2-yl)-5,5,5-trifluoropentan-2-one
CID 79954595

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butyl-1,3-thiazol-2-yl)methylsulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[(4-tert-butyl-1,3-thiazol-2-yl)methylsulfanyl]-2-methylpropanoic acid (CID 81223515) is 2-[(4-tert-butyl-1,3-thiazol-2-yl)methylsulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(4-tert-butyl-1,3-thiazol-2-yl)methylsulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[(4-tert-butyl-1,3-thiazol-2-yl)methylsulfanyl]-2-methylpropanoic acid is CC(C)(SCc1nc(C(C)(C)C)cs1)C(=O)O.
What is the InChIKey of 2-[(4-tert-butyl-1,3-thiazol-2-yl)methylsulfanyl]-2-methylpropanoic acid?
The InChIKey is LJDXXRHJKBPGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S2/c1-11(2,3)8-6-16-9(13-8)7-17-12(4,5)10(14)15/h6H,7H2,1-5H3,(H,14,15).
What are the key properties of 2-[(4-tert-butyl-1,3-thiazol-2-yl)methylsulfanyl]-2-methylpropanoic acid?
2-[(4-tert-butyl-1,3-thiazol-2-yl)methylsulfanyl]-2-methylpropanoic acid has a molecular weight of 273.42 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butyl-1,3-thiazol-2-yl)methylsulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 81223515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).