2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile

C11H13N3OS — CID 106526057

IUPAC2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
SMILESN#CC1CC1c1nc(C2CCCCS2)no1
InChIInChI=1S/C11H13N3OS/c12-6-7-5-8(7)11-13-10(14-15-11)9-3-1-2-4-16-9/h7-9H,1-5H2
InChIKeyIFIJINSXCWHODN-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.65
Rot. Bonds2

About 2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile

2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile (PubChem CID 106526057) has the molecular formula C11H13N3OS and a molecular weight of 235.31 g/mol. Its IUPAC name is 2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
PubChem CID106526057
Molecular FormulaC11H13N3OS
Molecular Weight235.31 g/mol
Exact Mass235.08
IUPAC Name2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
SMILESN#CC1CC1c1nc(C2CCCCS2)no1
InChIInChI=1S/C11H13N3OS/c12-6-7-5-8(7)11-13-10(14-15-11)9-3-1-2-4-16-9/h7-9H,1-5H2
InChIKeyIFIJINSXCWHODN-UHFFFAOYSA-N
XLogP2.65
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 80637975
2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylic acid
CID 80621211
2-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
CID 106525179
N-ethyl-4-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
CID 83201081
2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
CID 80639037
3-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 112753696
5-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136964416
5-[(3S)-piperidin-3-yl]-3-(thiolan-2-yl)-1,2,4-oxadiazole
CID 104911980
2-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
CID 106524576
(1S)-1-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]ethanol
CID 80637584
N-propyl-4-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
CID 83200662
6-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]pyridine-3-carbonitrile
CID 106526066

Frequently Asked Questions

What is the IUPAC name of 2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile?
The IUPAC name of 2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile (CID 106526057) is 2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile?
The canonical SMILES for 2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile is N#CC1CC1c1nc(C2CCCCS2)no1.
What is the InChIKey of 2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile?
The InChIKey is IFIJINSXCWHODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS/c12-6-7-5-8(7)11-13-10(14-15-11)9-3-1-2-4-16-9/h7-9H,1-5H2.
What are the key properties of 2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile?
2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile has a molecular weight of 235.31 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 106526057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).