(3S,5R)-3-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-5-methyloxolan-2-one

C16H18N2O4S — CID 95901480

IUPAC(3S,5R)-3-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-5-methyloxolan-2-one
SMILESCc1ccc(C)c(OCc2nnc(S[C@H]3C[C@@H](C)OC3=O)o2)c1
InChIInChI=1S/C16H18N2O4S/c1-9-4-5-10(2)12(6-9)20-8-14-17-18-16(22-14)23-13-7-11(3)21-15(13)19/h4-6,11,13H,7-8H2,1-3H3/t11-,13+/m1/s1
InChIKeyWDKZDKAHNILXLS-YPMHNXCESA-N
MW334.40 g/mol
LogP3.06
Rot. Bonds5

About (3S,5R)-3-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-5-methyloxolan-2-one

(3S,5R)-3-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-5-methyloxolan-2-one (PubChem CID 95901480) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is (3S,5R)-3-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3S,5R)-3-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-5-methyloxolan-2-one
PubChem CID95901480
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Name(3S,5R)-3-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-5-methyloxolan-2-one
SMILESCc1ccc(C)c(OCc2nnc(S[C@H]3C[C@@H](C)OC3=O)o2)c1
InChIInChI=1S/C16H18N2O4S/c1-9-4-5-10(2)12(6-9)20-8-14-17-18-16(22-14)23-13-7-11(3)21-15(13)19/h4-6,11,13H,7-8H2,1-3H3/t11-,13+/m1/s1
InChIKeyWDKZDKAHNILXLS-YPMHNXCESA-N
XLogP3.06
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-5-methyloxolan-2-one?
The IUPAC name of (3S,5R)-3-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-5-methyloxolan-2-one (CID 95901480) is (3S,5R)-3-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-5-methyloxolan-2-one.
What is the SMILES notation for (3S,5R)-3-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-5-methyloxolan-2-one?
The canonical SMILES for (3S,5R)-3-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-5-methyloxolan-2-one is Cc1ccc(C)c(OCc2nnc(S[C@H]3C[C@@H](C)OC3=O)o2)c1.
What is the InChIKey of (3S,5R)-3-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-5-methyloxolan-2-one?
The InChIKey is WDKZDKAHNILXLS-YPMHNXCESA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-9-4-5-10(2)12(6-9)20-8-14-17-18-16(22-14)23-13-7-11(3)21-15(13)19/h4-6,11,13H,7-8H2,1-3H3/t11-,13+/m1/s1.
What are the key properties of (3S,5R)-3-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-5-methyloxolan-2-one?
(3S,5R)-3-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-5-methyloxolan-2-one has a molecular weight of 334.40 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-5-methyloxolan-2-one is sourced from PubChem (CID 95901480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).