2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]ethanamine

C11H12ClN3OS — CID 43249354

IUPAC2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]ethanamine
SMILESNCCSCc1noc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C11H12ClN3OS/c12-9-3-1-8(2-4-9)11-14-10(15-16-11)7-17-6-5-13/h1-4H,5-7,13H2
InChIKeyIDHLVWBICATSCT-UHFFFAOYSA-N
MW269.76 g/mol
LogP2.58
Rot. Bonds5

About 2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]ethanamine

2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]ethanamine (PubChem CID 43249354) has the molecular formula C11H12ClN3OS and a molecular weight of 269.76 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]ethanamine.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]ethanamine
PubChem CID43249354
Molecular FormulaC11H12ClN3OS
Molecular Weight269.76 g/mol
Exact Mass269.04
IUPAC Name2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]ethanamine
SMILESNCCSCc1noc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C11H12ClN3OS/c12-9-3-1-8(2-4-9)11-14-10(15-16-11)7-17-6-5-13/h1-4H,5-7,13H2
InChIKeyIDHLVWBICATSCT-UHFFFAOYSA-N
XLogP2.58
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.76
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]ethanamine
CID 43249368
2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]ethanamine
CID 43249503
2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid
CID 43352454
3-[(5-chloro-2-methoxyphenyl)methylsulfanylmethyl]-5-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 60542116
5-(4-chlorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 46604428
3-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-1-amine
CID 115079419
3-[(4-chlorophenyl)methyl]-5-(4-phenylphenyl)-1,2,4-oxadiazole
CID 2259107
2-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine
CID 43665687
[5-(4-iodophenyl)-1,2,4-oxadiazol-3-yl]methanamine
CID 61323759
5-(4-chlorophenyl)-3-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 35498960
1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propan-2-amine
CID 66219467
3-[5-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 79206531

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]ethanamine?
The IUPAC name of 2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]ethanamine (CID 43249354) is 2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]ethanamine.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]ethanamine?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]ethanamine is NCCSCc1noc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]ethanamine?
The InChIKey is IDHLVWBICATSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3OS/c12-9-3-1-8(2-4-9)11-14-10(15-16-11)7-17-6-5-13/h1-4H,5-7,13H2.
What are the key properties of 2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]ethanamine?
2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]ethanamine has a molecular weight of 269.76 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]ethanamine is sourced from PubChem (CID 43249354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).