tert-butyl 2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate

C12H19NO3S2 — CID 59759218

IUPACtert-butyl 2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(C)Sc1nc(CO)cs1
InChIInChI=1S/C12H19NO3S2/c1-11(2,3)16-9(15)12(4,5)18-10-13-8(6-14)7-17-10/h7,14H,6H2,1-5H3
InChIKeyNFEIHJCQYYVQSY-UHFFFAOYSA-N
MW289.42 g/mol
LogP2.85
Rot. Bonds4

About tert-butyl 2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate

tert-butyl 2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate (PubChem CID 59759218) has the molecular formula C12H19NO3S2 and a molecular weight of 289.42 g/mol. Its IUPAC name is tert-butyl 2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate
PubChem CID59759218
Molecular FormulaC12H19NO3S2
Molecular Weight289.42 g/mol
Exact Mass289.08
IUPAC Nametert-butyl 2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(C)Sc1nc(CO)cs1
InChIInChI=1S/C12H19NO3S2/c1-11(2,3)16-9(15)12(4,5)18-10-13-8(6-14)7-17-10/h7,14H,6H2,1-5H3
InChIKeyNFEIHJCQYYVQSY-UHFFFAOYSA-N
XLogP2.85
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate?
The IUPAC name of tert-butyl 2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate (CID 59759218) is tert-butyl 2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate.
What is the SMILES notation for tert-butyl 2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate?
The canonical SMILES for tert-butyl 2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate is CC(C)(C)OC(=O)C(C)(C)Sc1nc(CO)cs1.
What is the InChIKey of tert-butyl 2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate?
The InChIKey is NFEIHJCQYYVQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S2/c1-11(2,3)16-9(15)12(4,5)18-10-13-8(6-14)7-17-10/h7,14H,6H2,1-5H3.
What are the key properties of tert-butyl 2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate?
tert-butyl 2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate has a molecular weight of 289.42 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate is sourced from PubChem (CID 59759218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).