2-[[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile

C12H17N3OS — CID 104677069

IUPAC2-[[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
SMILESCC1CCC(c2noc(CSCC#N)n2)CC1
InChIInChI=1S/C12H17N3OS/c1-9-2-4-10(5-3-9)12-14-11(16-15-12)8-17-7-6-13/h9-10H,2-5,7-8H2,1H3
InChIKeyPDDUDFDBOCPMPG-UHFFFAOYSA-N
MW251.35 g/mol
LogP3.12
Rot. Bonds4

About 2-[[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile

2-[[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile (PubChem CID 104677069) has the molecular formula C12H17N3OS and a molecular weight of 251.35 g/mol. Its IUPAC name is 2-[[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
PubChem CID104677069
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC Name2-[[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
SMILESCC1CCC(c2noc(CSCC#N)n2)CC1
InChIInChI=1S/C12H17N3OS/c1-9-2-4-10(5-3-9)12-14-11(16-15-12)8-17-7-6-13/h9-10H,2-5,7-8H2,1H3
InChIKeyPDDUDFDBOCPMPG-UHFFFAOYSA-N
XLogP3.12
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 53.12
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

2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 71864581
2-[[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
CID 106527680
(2R)-3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,1,1-trifluoropropan-2-ol
CID 99792966
2-methyl-3-[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 81072757
4-[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 55202626
2-methyl-3-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]propanenitrile
CID 106525013
2-[[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine
CID 106483412
3,3-dimethyl-1-[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 63349828
1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-methylmethanamine;hydrochloride
CID 86261805
2-[[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 81072758
2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propan-1-amine
CID 66216894
2-[[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
CID 106526291

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile?
The IUPAC name of 2-[[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile (CID 104677069) is 2-[[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile.
What is the SMILES notation for 2-[[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile?
The canonical SMILES for 2-[[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile is CC1CCC(c2noc(CSCC#N)n2)CC1.
What is the InChIKey of 2-[[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile?
The InChIKey is PDDUDFDBOCPMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-9-2-4-10(5-3-9)12-14-11(16-15-12)8-17-7-6-13/h9-10H,2-5,7-8H2,1H3.
What are the key properties of 2-[[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile?
2-[[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile has a molecular weight of 251.35 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile is sourced from PubChem (CID 104677069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).