2-[[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid

C9H12N2O4S — CID 104570784

IUPAC2-[[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
SMILESO=C(O)CSCc1nc(C2CCOC2)no1
InChIInChI=1S/C9H12N2O4S/c12-8(13)5-16-4-7-10-9(11-15-7)6-1-2-14-3-6/h6H,1-5H2,(H,12,13)
InChIKeyQJBIIKZJWOOJBS-UHFFFAOYSA-N
MW244.27 g/mol
LogP0.89
Rot. Bonds5

About 2-[[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid

2-[[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid (PubChem CID 104570784) has the molecular formula C9H12N2O4S and a molecular weight of 244.27 g/mol. Its IUPAC name is 2-[[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
PubChem CID104570784
Molecular FormulaC9H12N2O4S
Molecular Weight244.27 g/mol
Exact Mass244.05
IUPAC Name2-[[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
SMILESO=C(O)CSCc1nc(C2CCOC2)no1
InChIInChI=1S/C9H12N2O4S/c12-8(13)5-16-4-7-10-9(11-15-7)6-1-2-14-3-6/h6H,1-5H2,(H,12,13)
InChIKeyQJBIIKZJWOOJBS-UHFFFAOYSA-N
XLogP0.89
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[3-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
CID 104570800
3-methyl-4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 65329891
5-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]pentanoic acid
CID 65332109
2-[[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
CID 65333525
5-[(2R)-2-methylsulfanylpropyl]-3-[(3S)-oxolan-3-yl]-1,2,4-oxadiazole
CID 129392990
N-[3-[3-[(3R)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]propyl]acetamide
CID 97437505
2-[[3-(4-propan-2-ylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
CID 104570822
3-methyl-4-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 65332440
2-methyl-1-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 65330336
4-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 65333430
2-[[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methyl]phenol
CID 80740545
2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 71864581

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid?
The IUPAC name of 2-[[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid (CID 104570784) is 2-[[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid is O=C(O)CSCc1nc(C2CCOC2)no1.
What is the InChIKey of 2-[[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid?
The InChIKey is QJBIIKZJWOOJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4S/c12-8(13)5-16-4-7-10-9(11-15-7)6-1-2-14-3-6/h6H,1-5H2,(H,12,13).
What are the key properties of 2-[[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid?
2-[[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid has a molecular weight of 244.27 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid is sourced from PubChem (CID 104570784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).