(3S,5S)-3-[[5-[(2-chloro-6-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-5-methyloxolan-2-one

C14H12ClFN2O3S — CID 95168525

IUPAC(3S,5S)-3-[[5-[(2-chloro-6-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-5-methyloxolan-2-one
SMILESC[C@H]1C[C@H](Sc2nnc(Cc3c(F)cccc3Cl)o2)C(=O)O1
InChIInChI=1S/C14H12ClFN2O3S/c1-7-5-11(13(19)20-7)22-14-18-17-12(21-14)6-8-9(15)3-2-4-10(8)16/h2-4,7,11H,5-6H2,1H3/t7-,11-/m0/s1
InChIKeyMIJUHWFYFMUSSV-CPCISQLKSA-N
MW342.78 g/mol
LogP3.25
Rot. Bonds4

About (3S,5S)-3-[[5-[(2-chloro-6-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-5-methyloxolan-2-one

(3S,5S)-3-[[5-[(2-chloro-6-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-5-methyloxolan-2-one (PubChem CID 95168525) has the molecular formula C14H12ClFN2O3S and a molecular weight of 342.78 g/mol. Its IUPAC name is (3S,5S)-3-[[5-[(2-chloro-6-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3S,5S)-3-[[5-[(2-chloro-6-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-5-methyloxolan-2-one
PubChem CID95168525
Molecular FormulaC14H12ClFN2O3S
Molecular Weight342.78 g/mol
Exact Mass342.02
IUPAC Name(3S,5S)-3-[[5-[(2-chloro-6-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-5-methyloxolan-2-one
SMILESC[C@H]1C[C@H](Sc2nnc(Cc3c(F)cccc3Cl)o2)C(=O)O1
InChIInChI=1S/C14H12ClFN2O3S/c1-7-5-11(13(19)20-7)22-14-18-17-12(21-14)6-8-9(15)3-2-4-10(8)16/h2-4,7,11H,5-6H2,1H3/t7-,11-/m0/s1
InChIKeyMIJUHWFYFMUSSV-CPCISQLKSA-N
XLogP3.25
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-[[5-[(2-chloro-6-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-5-methyloxolan-2-one?
The IUPAC name of (3S,5S)-3-[[5-[(2-chloro-6-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-5-methyloxolan-2-one (CID 95168525) is (3S,5S)-3-[[5-[(2-chloro-6-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-5-methyloxolan-2-one.
What is the SMILES notation for (3S,5S)-3-[[5-[(2-chloro-6-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-5-methyloxolan-2-one?
The canonical SMILES for (3S,5S)-3-[[5-[(2-chloro-6-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-5-methyloxolan-2-one is C[C@H]1C[C@H](Sc2nnc(Cc3c(F)cccc3Cl)o2)C(=O)O1.
What is the InChIKey of (3S,5S)-3-[[5-[(2-chloro-6-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-5-methyloxolan-2-one?
The InChIKey is MIJUHWFYFMUSSV-CPCISQLKSA-N. The full InChI is InChI=1S/C14H12ClFN2O3S/c1-7-5-11(13(19)20-7)22-14-18-17-12(21-14)6-8-9(15)3-2-4-10(8)16/h2-4,7,11H,5-6H2,1H3/t7-,11-/m0/s1.
What are the key properties of (3S,5S)-3-[[5-[(2-chloro-6-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-5-methyloxolan-2-one?
(3S,5S)-3-[[5-[(2-chloro-6-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-5-methyloxolan-2-one has a molecular weight of 342.78 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-[[5-[(2-chloro-6-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-5-methyloxolan-2-one is sourced from PubChem (CID 95168525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).