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

C10H13N3OS — CID 106525348

IUPAC2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
SMILESCCCSCc1noc(C2CC2C#N)n1
InChIInChI=1S/C10H13N3OS/c1-2-3-15-6-9-12-10(14-13-9)8-4-7(8)5-11/h7-8H,2-4,6H2,1H3
InChIKeyPFNVYYKZOMHWSX-UHFFFAOYSA-N
MW223.30 g/mol
LogP2.34
Rot. Bonds5

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

2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile (PubChem CID 106525348) has the molecular formula C10H13N3OS and a molecular weight of 223.30 g/mol. Its IUPAC name is 2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
PubChem CID106525348
Molecular FormulaC10H13N3OS
Molecular Weight223.30 g/mol
Exact Mass223.08
IUPAC Name2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
SMILESCCCSCc1noc(C2CC2C#N)n1
InChIInChI=1S/C10H13N3OS/c1-2-3-15-6-9-12-10(14-13-9)8-4-7(8)5-11/h7-8H,2-4,6H2,1H3
InChIKeyPFNVYYKZOMHWSX-UHFFFAOYSA-N
XLogP2.34
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-methyl-2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 65134418
N-propyl-4-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine
CID 66252880
2-(3-benzyl-1,2,4-oxadiazol-5-yl)cyclopropane-1-carbonitrile
CID 106523633
5-(4-methoxypyrrolidin-2-yl)-3-(propylsulfanylmethyl)-1,2,4-oxadiazole
CID 65130222
2-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
CID 106850712
2-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
CID 106524565
5-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-3-(propylsulfanylmethyl)-1,2,4-oxadiazole
CID 65129615
2-[3-[(6-methoxy-3-pyridinyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
CID 106525840
N-methyl-1-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 65129866
3-methyl-4-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106525367
2-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
CID 106524576
5-[(2S)-2,3-dihydro-1H-indol-2-yl]-3-(propylsulfanylmethyl)-1,2,4-oxadiazole
CID 104899235

Frequently Asked Questions

What is the IUPAC name of 2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile?
The IUPAC name of 2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile (CID 106525348) is 2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile?
The canonical SMILES for 2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile is CCCSCc1noc(C2CC2C#N)n1.
What is the InChIKey of 2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile?
The InChIKey is PFNVYYKZOMHWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3OS/c1-2-3-15-6-9-12-10(14-13-9)8-4-7(8)5-11/h7-8H,2-4,6H2,1H3.
What are the key properties of 2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile?
2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile has a molecular weight of 223.30 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 106525348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).