2-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,3,4-oxadiazole

C12H13ClN2OS — CID 8708204

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,3,4-oxadiazole
SMILESCCCc1nnc(SCc2ccc(Cl)cc2)o1
InChIInChI=1S/C12H13ClN2OS/c1-2-3-11-14-15-12(16-11)17-8-9-4-6-10(13)7-5-9/h4-7H,2-3,8H2,1H3
InChIKeyDJQWBHUSKNWIHM-UHFFFAOYSA-N
MW268.77 g/mol
LogP3.97
Rot. Bonds5

About 2-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,3,4-oxadiazole

2-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,3,4-oxadiazole (PubChem CID 8708204) has the molecular formula C12H13ClN2OS and a molecular weight of 268.77 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,3,4-oxadiazole
PubChem CID8708204
Molecular FormulaC12H13ClN2OS
Molecular Weight268.77 g/mol
Exact Mass268.04
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,3,4-oxadiazole
SMILESCCCc1nnc(SCc2ccc(Cl)cc2)o1
InChIInChI=1S/C12H13ClN2OS/c1-2-3-11-14-15-12(16-11)17-8-9-4-6-10(13)7-5-9/h4-7H,2-3,8H2,1H3
InChIKeyDJQWBHUSKNWIHM-UHFFFAOYSA-N
XLogP3.97
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
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

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Related Compounds

2-[5-(2-Chloro-benzylsulfanyl)-[1,3,4]oxadiazol-2-yl]-ethylamine
CID 16682348
(S)-1-(5-((4-chlorobenzyl)thio)-1,3,4-oxadiazol-2-yl)-2-methylpropan-1-amine hydrochloride
CID 6603410
5-(5-((3-Chlorobenzyl)thio)-1,3,4-oxadiazol-2-yl)pentan-1-amine hydrochloride
CID 6603411
5-(5-((2-Chlorobenzyl)thio)-1,3,4-oxadiazol-2-yl)pentan-1-amine hydrochloride
CID 6603621
(S)-1-[5-(4-Chloro-benzylsulfanyl)-[1,3,4]oxadiazol-2-yl]-3-methyl-butylamine
CID 16682370
2-[(2,4-Dichlorophenyl)methyl]-5-propylsulfanyl-1,3,4-oxadiazole
CID 56968382
5-[5-(2,4-Dichloro-benzylsulfanyl)-[1,3,4]oxadiazol-2-yl]-pentylamine
CID 9551768
2-Benzylsulfanyl-5-propan-2-yl-1,3,4-oxadiazole
CID 28564111
2-{5-[(4-Chlorobenzyl)sulfanyl]-1,3,4-oxadiazol-2-yl}ethanamine
CID 938131
2-[(2,4-Dichlorobenzyl)sulfanyl]-5-methyl-1,3,4-oxadiazole
CID 1080103
(1S)-1-{5-[(4-chlorobenzyl)sulfanyl]-1,3,4-oxadiazol-2-yl}-2-methylpropan-1-amine
CID 662496
5-{5-[(3-Chlorobenzyl)sulfanyl]-1,3,4-oxadiazol-2-yl}pentan-1-amine
CID 662498

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,3,4-oxadiazole?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,3,4-oxadiazole (CID 8708204) is 2-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,3,4-oxadiazole is CCCc1nnc(SCc2ccc(Cl)cc2)o1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,3,4-oxadiazole?
The InChIKey is DJQWBHUSKNWIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2OS/c1-2-3-11-14-15-12(16-11)17-8-9-4-6-10(13)7-5-9/h4-7H,2-3,8H2,1H3.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,3,4-oxadiazole?
2-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,3,4-oxadiazole has a molecular weight of 268.77 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,3,4-oxadiazole is sourced from PubChem (CID 8708204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).