3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propane-1,2-diol

C12H14N2O3S — CID 79681915

IUPAC3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propane-1,2-diol
SMILESOCC(O)CSCc1nc(-c2ccccc2)no1
InChIInChI=1S/C12H14N2O3S/c15-6-10(16)7-18-8-11-13-12(14-17-11)9-4-2-1-3-5-9/h1-5,10,15-16H,6-8H2
InChIKeyAFDLJFNVYGFZII-UHFFFAOYSA-N
MW266.32 g/mol
LogP1.32
Rot. Bonds6

About 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propane-1,2-diol

3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propane-1,2-diol (PubChem CID 79681915) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propane-1,2-diol.

Molecular Properties

Compound Name3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propane-1,2-diol
PubChem CID79681915
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propane-1,2-diol
SMILESOCC(O)CSCc1nc(-c2ccccc2)no1
InChIInChI=1S/C12H14N2O3S/c15-6-10(16)7-18-8-11-13-12(14-17-11)9-4-2-1-3-5-9/h1-5,10,15-16H,6-8H2
InChIKeyAFDLJFNVYGFZII-UHFFFAOYSA-N
XLogP1.32
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-dimethyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]ethanamine
CID 3046126
2-amino-3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid
CID 43385553
(2S)-2-amino-3-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid
CID 107773667
N-(1-phenylethyl)-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]acetamide
CID 42951167
2-[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 65441527
(2S)-2-amino-3-methyl-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butanoic acid
CID 106443604
5-[(3-fluorophenyl)methylsulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
CID 78845533
2-(3-phenyl-1,2,4-oxadiazol-5-yl)acetic acid
CID 7017713
2-amino-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid
CID 43385560
3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propane-1,2-diol
CID 79682009
2-methyl-3-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid
CID 64917118
5-[(4-chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
CID 27210901

Frequently Asked Questions

What is the IUPAC name of 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propane-1,2-diol?
The IUPAC name of 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propane-1,2-diol (CID 79681915) is 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propane-1,2-diol.
What is the SMILES notation for 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propane-1,2-diol?
The canonical SMILES for 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propane-1,2-diol is OCC(O)CSCc1nc(-c2ccccc2)no1.
What is the InChIKey of 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propane-1,2-diol?
The InChIKey is AFDLJFNVYGFZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c15-6-10(16)7-18-8-11-13-12(14-17-11)9-4-2-1-3-5-9/h1-5,10,15-16H,6-8H2.
What are the key properties of 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propane-1,2-diol?
3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propane-1,2-diol has a molecular weight of 266.32 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propane-1,2-diol is sourced from PubChem (CID 79681915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).