5-(1-chloroethyl)-3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole

C12H13ClN2OS — CID 66095451

IUPAC5-(1-chloroethyl)-3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCc1ccccc1SCc1noc(C(C)Cl)n1
InChIInChI=1S/C12H13ClN2OS/c1-8-5-3-4-6-10(8)17-7-11-14-12(9(2)13)16-15-11/h3-6,9H,7H2,1-2H3
InChIKeyPLIGVAUOHHJNGA-UHFFFAOYSA-N
MW268.77 g/mol
LogP3.97
Rot. Bonds4

About 5-(1-chloroethyl)-3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole

5-(1-chloroethyl)-3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 66095451) has the molecular formula C12H13ClN2OS and a molecular weight of 268.77 g/mol. Its IUPAC name is 5-(1-chloroethyl)-3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(1-chloroethyl)-3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID66095451
Molecular FormulaC12H13ClN2OS
Molecular Weight268.77 g/mol
Exact Mass268.04
IUPAC Name5-(1-chloroethyl)-3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCc1ccccc1SCc1noc(C(C)Cl)n1
InChIInChI=1S/C12H13ClN2OS/c1-8-5-3-4-6-10(8)17-7-11-14-12(9(2)13)16-15-11/h3-6,9H,7H2,1-2H3
InChIKeyPLIGVAUOHHJNGA-UHFFFAOYSA-N
XLogP3.97
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.77
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-1-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 66097623
1-amino-1-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 66094224
3-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-one
CID 66096157
2-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-3-one
CID 66099302
(1R)-1-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 104909514
1-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanol
CID 66153347
2-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-3-ol
CID 66142750
N-tert-butyl-3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-amine
CID 66098664
3-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 66085805
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
4-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106525720

Frequently Asked Questions

What is the IUPAC name of 5-(1-chloroethyl)-3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(1-chloroethyl)-3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole (CID 66095451) is 5-(1-chloroethyl)-3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(1-chloroethyl)-3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(1-chloroethyl)-3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole is Cc1ccccc1SCc1noc(C(C)Cl)n1.
What is the InChIKey of 5-(1-chloroethyl)-3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is PLIGVAUOHHJNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2OS/c1-8-5-3-4-6-10(8)17-7-11-14-12(9(2)13)16-15-11/h3-6,9H,7H2,1-2H3.
What are the key properties of 5-(1-chloroethyl)-3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole?
5-(1-chloroethyl)-3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 268.77 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethyl)-3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 66095451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).