4-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butanenitrile

C14H15N3OS — CID 106525720

IUPAC4-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butanenitrile
SMILESCc1ccccc1SCc1noc(CCCC#N)n1
InChIInChI=1S/C14H15N3OS/c1-11-6-2-3-7-12(11)19-10-13-16-14(18-17-13)8-4-5-9-15/h2-3,6-7H,4-5,8,10H2,1H3
InChIKeyFLYFTIVJZAFMJN-UHFFFAOYSA-N
MW273.36 g/mol
LogP3.52
Rot. Bonds6

About 4-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butanenitrile

4-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butanenitrile (PubChem CID 106525720) has the molecular formula C14H15N3OS and a molecular weight of 273.36 g/mol. Its IUPAC name is 4-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butanenitrile.

Molecular Properties

Compound Name4-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butanenitrile
PubChem CID106525720
Molecular FormulaC14H15N3OS
Molecular Weight273.36 g/mol
Exact Mass273.09
IUPAC Name4-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butanenitrile
SMILESCc1ccccc1SCc1noc(CCCC#N)n1
InChIInChI=1S/C14H15N3OS/c1-11-6-2-3-7-12(11)19-10-13-16-14(18-17-13)8-4-5-9-15/h2-3,6-7H,4-5,8,10H2,1H3
InChIKeyFLYFTIVJZAFMJN-UHFFFAOYSA-N
XLogP3.52
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 53.52
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

5-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 82845856
N-ethyl-2-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 66092779
3-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanenitrile
CID 106524317
2-[[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
CID 104570809
4-(3-ethyl-1,2,4-oxadiazol-5-yl)butanenitrile
CID 106523822
2-[[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methoxy]ethanamine
CID 79464092
1-cyclopropyl-N-methyl-2-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 66098258
5-(1-chloroethyl)-3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 66095451
2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-6-methylaniline
CID 79147101
5-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 82846779
4-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106524226
N-tert-butyl-3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-amine
CID 66098664

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butanenitrile?
The IUPAC name of 4-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butanenitrile (CID 106525720) is 4-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butanenitrile.
What is the SMILES notation for 4-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butanenitrile?
The canonical SMILES for 4-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butanenitrile is Cc1ccccc1SCc1noc(CCCC#N)n1.
What is the InChIKey of 4-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butanenitrile?
The InChIKey is FLYFTIVJZAFMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3OS/c1-11-6-2-3-7-12(11)19-10-13-16-14(18-17-13)8-4-5-9-15/h2-3,6-7H,4-5,8,10H2,1H3.
What are the key properties of 4-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butanenitrile?
4-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butanenitrile has a molecular weight of 273.36 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butanenitrile is sourced from PubChem (CID 106525720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).