3,6-dichloro-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline

C12H13Cl2N3OS — CID 107050837

IUPAC3,6-dichloro-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCC(C)SCc1noc(-c2c(Cl)ccc(Cl)c2N)n1
InChIInChI=1S/C12H13Cl2N3OS/c1-6(2)19-5-9-16-12(18-17-9)10-7(13)3-4-8(14)11(10)15/h3-4,6H,5,15H2,1-2H3
InChIKeyDFMGSTTWWWWNNM-UHFFFAOYSA-N
MW318.23 g/mol
LogP4.27
Rot. Bonds4

About 3,6-dichloro-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline

3,6-dichloro-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 107050837) has the molecular formula C12H13Cl2N3OS and a molecular weight of 318.23 g/mol. Its IUPAC name is 3,6-dichloro-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name3,6-dichloro-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID107050837
Molecular FormulaC12H13Cl2N3OS
Molecular Weight318.23 g/mol
Exact Mass317.02
IUPAC Name3,6-dichloro-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCC(C)SCc1noc(-c2c(Cl)ccc(Cl)c2N)n1
InChIInChI=1S/C12H13Cl2N3OS/c1-6(2)19-5-9-16-12(18-17-9)10-7(13)3-4-8(14)11(10)15/h3-4,6H,5,15H2,1-2H3
InChIKeyDFMGSTTWWWWNNM-UHFFFAOYSA-N
XLogP4.27
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.23
LogP ≤ 54.27
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

2-methyl-6-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65134258
3,6-dichloro-2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 107050703
3,6-dichloro-2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 107050440
2-[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-3,6-dichloroaniline
CID 107051170
4-[1-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]aniline
CID 115914045
N,3-dimethyl-4-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,2-thiazol-5-amine
CID 79391131
2-(3-butyl-1,2,4-oxadiazol-5-yl)-3-chloroaniline
CID 79405198
2-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propan-1-amine
CID 66217891
5-bromo-2-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65137160
2-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid
CID 43245176
(1R)-2-methyl-1-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104901635
5-[chloro(phenyl)methyl]-3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazole
CID 65134538

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 3,6-dichloro-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline (CID 107050837) is 3,6-dichloro-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 3,6-dichloro-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 3,6-dichloro-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline is CC(C)SCc1noc(-c2c(Cl)ccc(Cl)c2N)n1.
What is the InChIKey of 3,6-dichloro-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is DFMGSTTWWWWNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N3OS/c1-6(2)19-5-9-16-12(18-17-9)10-7(13)3-4-8(14)11(10)15/h3-4,6H,5,15H2,1-2H3.
What are the key properties of 3,6-dichloro-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
3,6-dichloro-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 318.23 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 107050837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).