1-(4-tert-butyl-1,3-thiazol-2-yl)pentane-2,3-diol

C12H21NO2S — CID 103454424

IUPAC1-(4-tert-butyl-1,3-thiazol-2-yl)pentane-2,3-diol
SMILESCCC(O)C(O)Cc1nc(C(C)(C)C)cs1
InChIInChI=1S/C12H21NO2S/c1-5-8(14)9(15)6-11-13-10(7-16-11)12(2,3)4/h7-9,14-15H,5-6H2,1-4H3
InChIKeyBDAROHXCKBHHCW-UHFFFAOYSA-N
MW243.37 g/mol
LogP2.11
Rot. Bonds4

About 1-(4-tert-butyl-1,3-thiazol-2-yl)pentane-2,3-diol

1-(4-tert-butyl-1,3-thiazol-2-yl)pentane-2,3-diol (PubChem CID 103454424) has the molecular formula C12H21NO2S and a molecular weight of 243.37 g/mol. Its IUPAC name is 1-(4-tert-butyl-1,3-thiazol-2-yl)pentane-2,3-diol.

Molecular Properties

Compound Name1-(4-tert-butyl-1,3-thiazol-2-yl)pentane-2,3-diol
PubChem CID103454424
Molecular FormulaC12H21NO2S
Molecular Weight243.37 g/mol
Exact Mass243.13
IUPAC Name1-(4-tert-butyl-1,3-thiazol-2-yl)pentane-2,3-diol
SMILESCCC(O)C(O)Cc1nc(C(C)(C)C)cs1
InChIInChI=1S/C12H21NO2S/c1-5-8(14)9(15)6-11-13-10(7-16-11)12(2,3)4/h7-9,14-15H,5-6H2,1-4H3
InChIKeyBDAROHXCKBHHCW-UHFFFAOYSA-N
XLogP2.11
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.37
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]butanoic acid
CID 79817832
1-(4-tert-butyl-1,3-thiazol-2-yl)-3-phenylbutan-2-ol
CID 79820555
3-(4-tert-butyl-1,3-thiazol-2-yl)-2-hydroxypropanoic acid
CID 79819859
1-(4-tert-butyl-1,3-thiazol-2-yl)-3-ethyl-3-methoxypentan-2-ol
CID 116752722
1-(4-tert-butyl-1,3-thiazol-2-yl)-3-(4-methylphenyl)propan-2-ol
CID 79819728
2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]propanedioic acid
CID 116868102
1-(4-aminophenyl)-2-(4-tert-butyl-1,3-thiazol-2-yl)ethanol
CID 106695410
1-(4-tert-butyl-1,3-thiazol-2-yl)-4-propoxybutan-2-ol
CID 105115643
1-(4-tert-butyl-1,3-thiazol-2-yl)-3-ethylpentan-2-one
CID 115786943
2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(2-ethylphenyl)ethanol
CID 79820321
1-(5-bromothiophen-3-yl)-2-(4-tert-butyl-1,3-thiazol-2-yl)ethanol
CID 105115581
1-(4-tert-butyl-1,3-thiazol-2-yl)-2,3,3-trimethylbutan-2-ol
CID 115401016

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-1,3-thiazol-2-yl)pentane-2,3-diol?
The IUPAC name of 1-(4-tert-butyl-1,3-thiazol-2-yl)pentane-2,3-diol (CID 103454424) is 1-(4-tert-butyl-1,3-thiazol-2-yl)pentane-2,3-diol.
What is the SMILES notation for 1-(4-tert-butyl-1,3-thiazol-2-yl)pentane-2,3-diol?
The canonical SMILES for 1-(4-tert-butyl-1,3-thiazol-2-yl)pentane-2,3-diol is CCC(O)C(O)Cc1nc(C(C)(C)C)cs1.
What is the InChIKey of 1-(4-tert-butyl-1,3-thiazol-2-yl)pentane-2,3-diol?
The InChIKey is BDAROHXCKBHHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2S/c1-5-8(14)9(15)6-11-13-10(7-16-11)12(2,3)4/h7-9,14-15H,5-6H2,1-4H3.
What are the key properties of 1-(4-tert-butyl-1,3-thiazol-2-yl)pentane-2,3-diol?
1-(4-tert-butyl-1,3-thiazol-2-yl)pentane-2,3-diol has a molecular weight of 243.37 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 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)pentane-2,3-diol is sourced from PubChem (CID 103454424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).