[(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutyl]azanium chloride

C14H18Cl3N3OS — CID 44663339

IUPAC[(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutyl]azanium chloride
SMILESCC(C)C[C@H]([NH3+])c1nnc(SCc2ccc(Cl)cc2Cl)o1.[Cl-]
InChIInChI=1S/C14H17Cl2N3OS.ClH/c1-8(2)5-12(17)13-18-19-14(20-13)21-7-9-3-4-10(15)6-11(9)16;/h3-4,6,8,12H,5,7,17H2,1-2H3;1H/t12-;/m0./s1
InChIKeyUKEUWJXDTRJIKV-YDALLXLXSA-N
MW382.74 g/mol
LogP1.00
Rot. Bonds6

About [(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutyl]azanium chloride

[(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutyl]azanium chloride (PubChem CID 44663339) has the molecular formula C14H18Cl3N3OS and a molecular weight of 382.74 g/mol. Its IUPAC name is [(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutyl]azanium chloride.

Molecular Properties

Compound Name[(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutyl]azanium chloride
PubChem CID44663339
Molecular FormulaC14H18Cl3N3OS
Molecular Weight382.74 g/mol
Exact Mass381.02
IUPAC Name[(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutyl]azanium chloride
SMILESCC(C)C[C@H]([NH3+])c1nnc(SCc2ccc(Cl)cc2Cl)o1.[Cl-]
InChIInChI=1S/C14H17Cl2N3OS.ClH/c1-8(2)5-12(17)13-18-19-14(20-13)21-7-9-3-4-10(15)6-11(9)16;/h3-4,6,8,12H,5,7,17H2,1-2H3;1H/t12-;/m0./s1
InChIKeyUKEUWJXDTRJIKV-YDALLXLXSA-N
XLogP1.00
TPSA66.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.74
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutyl]azanium chloride with MolForge

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Related Compounds

(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine
CID 937082
[1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]azanium
CID 4917426
2-[(2,4-dichlorophenyl)methylsulfanyl]-5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole
CID 9399434
[3-methyl-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]butyl]azanium
CID 4977788
1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine
CID 3464937
[(1S)-1-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylbutyl]azanium chloride
CID 44663202
[(1S)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]azanium
CID 6956006
[(1S)-3-methyl-1-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)butyl]azanium
CID 7514072
2-[(2,4-dichlorophenyl)methylsulfanyl]-5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazole
CID 9067334
(1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine
CID 936283
[(1S)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]azanium chloride
CID 44662709
2-[(1S)-1-(2,4-dichlorophenoxy)ethyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 126021177

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutyl]azanium chloride?
The IUPAC name of [(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutyl]azanium chloride (CID 44663339) is [(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutyl]azanium chloride.
What is the SMILES notation for [(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutyl]azanium chloride?
The canonical SMILES for [(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutyl]azanium chloride is CC(C)C[C@H]([NH3+])c1nnc(SCc2ccc(Cl)cc2Cl)o1.[Cl-].
What is the InChIKey of [(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutyl]azanium chloride?
The InChIKey is UKEUWJXDTRJIKV-YDALLXLXSA-N. The full InChI is InChI=1S/C14H17Cl2N3OS.ClH/c1-8(2)5-12(17)13-18-19-14(20-13)21-7-9-3-4-10(15)6-11(9)16;/h3-4,6,8,12H,5,7,17H2,1-2H3;1H/t12-;/m0./s1.
What are the key properties of [(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutyl]azanium chloride?
[(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutyl]azanium chloride has a molecular weight of 382.74 g/mol, XLogP of 1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutyl]azanium chloride is sourced from PubChem (CID 44663339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).