(2R)-3-[methyl-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propane-1,2-diol

C9H17N3O3S — CID 124755326

IUPAC(2R)-3-[methyl-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propane-1,2-diol
SMILESCSCc1noc(CN(C)C[C@@H](O)CO)n1
InChIInChI=1S/C9H17N3O3S/c1-12(3-7(14)5-13)4-9-10-8(6-16-2)11-15-9/h7,13-14H,3-6H2,1-2H3/t7-/m1/s1
InChIKeyQDMYCTWMDLAESH-SSDOTTSWSA-N
MW247.32 g/mol
LogP-0.28
Rot. Bonds7

About (2R)-3-[methyl-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propane-1,2-diol

(2R)-3-[methyl-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propane-1,2-diol (PubChem CID 124755326) has the molecular formula C9H17N3O3S and a molecular weight of 247.32 g/mol. Its IUPAC name is (2R)-3-[methyl-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propane-1,2-diol.

Molecular Properties

Compound Name(2R)-3-[methyl-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propane-1,2-diol
PubChem CID124755326
Molecular FormulaC9H17N3O3S
Molecular Weight247.32 g/mol
Exact Mass247.10
IUPAC Name(2R)-3-[methyl-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propane-1,2-diol
SMILESCSCc1noc(CN(C)C[C@@H](O)CO)n1
InChIInChI=1S/C9H17N3O3S/c1-12(3-7(14)5-13)4-9-10-8(6-16-2)11-15-9/h7,13-14H,3-6H2,1-2H3/t7-/m1/s1
InChIKeyQDMYCTWMDLAESH-SSDOTTSWSA-N
XLogP-0.28
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[methyl-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propane-1,2-diol?
The IUPAC name of (2R)-3-[methyl-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propane-1,2-diol (CID 124755326) is (2R)-3-[methyl-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propane-1,2-diol.
What is the SMILES notation for (2R)-3-[methyl-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propane-1,2-diol?
The canonical SMILES for (2R)-3-[methyl-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propane-1,2-diol is CSCc1noc(CN(C)C[C@@H](O)CO)n1.
What is the InChIKey of (2R)-3-[methyl-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propane-1,2-diol?
The InChIKey is QDMYCTWMDLAESH-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H17N3O3S/c1-12(3-7(14)5-13)4-9-10-8(6-16-2)11-15-9/h7,13-14H,3-6H2,1-2H3/t7-/m1/s1.
What are the key properties of (2R)-3-[methyl-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propane-1,2-diol?
(2R)-3-[methyl-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propane-1,2-diol has a molecular weight of 247.32 g/mol, XLogP of -0.28, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[methyl-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propane-1,2-diol is sourced from PubChem (CID 124755326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).