2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-chloroaniline

C13H16ClN3OS — CID 43304518

IUPAC2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-chloroaniline
SMILESCC(C)(C)c1nc(CSc2c(N)cccc2Cl)no1
InChIInChI=1S/C13H16ClN3OS/c1-13(2,3)12-16-10(17-18-12)7-19-11-8(14)5-4-6-9(11)15/h4-6H,7,15H2,1-3H3
InChIKeyASASYYRBODXIEJ-UHFFFAOYSA-N
MW297.81 g/mol
LogP3.89
Rot. Bonds3

About 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-chloroaniline

2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-chloroaniline (PubChem CID 43304518) has the molecular formula C13H16ClN3OS and a molecular weight of 297.81 g/mol. Its IUPAC name is 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-chloroaniline.

Molecular Properties

Compound Name2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-chloroaniline
PubChem CID43304518
Molecular FormulaC13H16ClN3OS
Molecular Weight297.81 g/mol
Exact Mass297.07
IUPAC Name2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-chloroaniline
SMILESCC(C)(C)c1nc(CSc2c(N)cccc2Cl)no1
InChIInChI=1S/C13H16ClN3OS/c1-13(2,3)12-16-10(17-18-12)7-19-11-8(14)5-4-6-9(11)15/h4-6H,7,15H2,1-3H3
InChIKeyASASYYRBODXIEJ-UHFFFAOYSA-N
XLogP3.89
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.81
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline
CID 43304587
3-chloro-2-(pyrimidin-2-ylmethylsulfanyl)aniline
CID 62699384
3-chloro-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]aniline
CID 43304882
2-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]-3-chloroaniline
CID 43304515
3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenol
CID 104590238
2-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-ethylbutan-1-amine
CID 115430621
2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-6-methylpyrimidin-4-amine
CID 38968683
5-tert-butyl-3-(methylsulfanylmethyl)-1,2,4-oxadiazole
CID 130636836
3-chloro-2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]aniline
CID 79763873
2-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline
CID 43248934
2-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 115428146
3-chloro-2-(pyridin-2-ylmethylsulfanyl)aniline
CID 43304905

Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-chloroaniline?
The IUPAC name of 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-chloroaniline (CID 43304518) is 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-chloroaniline.
What is the SMILES notation for 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-chloroaniline?
The canonical SMILES for 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-chloroaniline is CC(C)(C)c1nc(CSc2c(N)cccc2Cl)no1.
What is the InChIKey of 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-chloroaniline?
The InChIKey is ASASYYRBODXIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3OS/c1-13(2,3)12-16-10(17-18-12)7-19-11-8(14)5-4-6-9(11)15/h4-6H,7,15H2,1-3H3.
What are the key properties of 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-chloroaniline?
2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-chloroaniline has a molecular weight of 297.81 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-chloroaniline is sourced from PubChem (CID 43304518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).