3-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]propane-1,2-diol

C11H19NO3S — CID 79682678

IUPAC3-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]propane-1,2-diol
SMILESCC(C)(C)c1cnc(CSCC(O)CO)o1
InChIInChI=1S/C11H19NO3S/c1-11(2,3)9-4-12-10(15-9)7-16-6-8(14)5-13/h4,8,13-14H,5-7H2,1-3H3
InChIKeyVNEPTHOLGLWRFE-UHFFFAOYSA-N
MW245.34 g/mol
LogP1.56
Rot. Bonds5

About 3-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]propane-1,2-diol

3-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]propane-1,2-diol (PubChem CID 79682678) has the molecular formula C11H19NO3S and a molecular weight of 245.34 g/mol. Its IUPAC name is 3-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]propane-1,2-diol.

Molecular Properties

Compound Name3-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]propane-1,2-diol
PubChem CID79682678
Molecular FormulaC11H19NO3S
Molecular Weight245.34 g/mol
Exact Mass245.11
IUPAC Name3-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]propane-1,2-diol
SMILESCC(C)(C)c1cnc(CSCC(O)CO)o1
InChIInChI=1S/C11H19NO3S/c1-11(2,3)9-4-12-10(15-9)7-16-6-8(14)5-13/h4,8,13-14H,5-7H2,1-3H3
InChIKeyVNEPTHOLGLWRFE-UHFFFAOYSA-N
XLogP1.56
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propane-1,2-diol
CID 79682966
2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]benzoic acid
CID 43352332
N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-[4-[[[(2S)-2,3-dihydroxypropyl]amino]methyl]phenyl]acetamide
CID 25026365
2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-4-methylaniline
CID 79142892
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl-methylamino]-3-methoxypropan-2-ol
CID 62015365
1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(1-hydroxypropan-2-yl)urea
CID 22970811
3-[(5-tert-butyl-2-pyridinyl)sulfanyl]propane-1,2-diol
CID 107875022
2-(5-tert-butyl-1,3-oxazol-2-yl)ethanamine;hydrochloride
CID 68754663
2-(5-tert-butyl-1,3-oxazol-2-yl)acetonitrile
CID 82414888
3-(pyrazin-2-ylmethylsulfanyl)propane-1,2-diol
CID 79682879
5-bromo-2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]aniline
CID 43305737
2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-6-methylpyrimidin-4-amine
CID 47165892

Frequently Asked Questions

What is the IUPAC name of 3-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]propane-1,2-diol?
The IUPAC name of 3-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]propane-1,2-diol (CID 79682678) is 3-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]propane-1,2-diol.
What is the SMILES notation for 3-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]propane-1,2-diol?
The canonical SMILES for 3-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]propane-1,2-diol is CC(C)(C)c1cnc(CSCC(O)CO)o1.
What is the InChIKey of 3-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]propane-1,2-diol?
The InChIKey is VNEPTHOLGLWRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3S/c1-11(2,3)9-4-12-10(15-9)7-16-6-8(14)5-13/h4,8,13-14H,5-7H2,1-3H3.
What are the key properties of 3-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]propane-1,2-diol?
3-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]propane-1,2-diol has a molecular weight of 245.34 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]propane-1,2-diol is sourced from PubChem (CID 79682678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).