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

C14H19Cl2N3OS — CID 44662709

IUPAC[(1S)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]azanium chloride
SMILESCCC(C)[C@H]([NH3+])c1nnc(SCc2ccc(Cl)cc2)o1.[Cl-]
InChIInChI=1S/C14H18ClN3OS.ClH/c1-3-9(2)12(16)13-17-18-14(19-13)20-8-10-4-6-11(15)7-5-10;/h4-7,9,12H,3,8,16H2,1-2H3;1H/t9?,12-;/m0./s1
InChIKeyKBOZGBXGPRMSGI-RLOOEAFISA-N
MW348.30 g/mol
LogP0.35
Rot. Bonds6

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

[(1S)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]azanium chloride (PubChem CID 44662709) has the molecular formula C14H19Cl2N3OS and a molecular weight of 348.30 g/mol. Its IUPAC name is [(1S)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]azanium chloride.

Molecular Properties

Compound Name[(1S)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]azanium chloride
PubChem CID44662709
Molecular FormulaC14H19Cl2N3OS
Molecular Weight348.30 g/mol
Exact Mass347.06
IUPAC Name[(1S)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]azanium chloride
SMILESCCC(C)[C@H]([NH3+])c1nnc(SCc2ccc(Cl)cc2)o1.[Cl-]
InChIInChI=1S/C14H18ClN3OS.ClH/c1-3-9(2)12(16)13-17-18-14(19-13)20-8-10-4-6-11(15)7-5-10;/h4-7,9,12H,3,8,16H2,1-2H3;1H/t9?,12-;/m0./s1
InChIKeyKBOZGBXGPRMSGI-RLOOEAFISA-N
XLogP0.35
TPSA66.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.30
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

[(1S)-1-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]azanium chloride
CID 44665081
[(1S,2R)-1-[5-[(3,4-dimethoxyphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]azanium
CID 9170613
(1S,2S)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutan-1-amine
CID 7976807
(1S,2S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutan-1-amine
CID 9079118
2-methyl-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]butan-1-amine;hydrochloride
CID 16957780
[2-methyl-1-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)butyl]azanium
CID 4917220
2-[(1S)-1-(2,4-dichlorophenoxy)ethyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 126021177
(1R,2S)-1-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutan-1-amine
CID 41201772
[3-methyl-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]butyl]azanium
CID 4977788
2-[[5-[(1R,2S)-1-amino-2-methylbutyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-chlorophenyl)ethanone
CID 42558398
2-benzylsulfanyl-5-propan-2-yl-1,3,4-oxadiazole
CID 28564111
[(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutyl]azanium chloride
CID 44663339

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]azanium chloride?
The IUPAC name of [(1S)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]azanium chloride (CID 44662709) is [(1S)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]azanium chloride.
What is the SMILES notation for [(1S)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]azanium chloride?
The canonical SMILES for [(1S)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]azanium chloride is CCC(C)[C@H]([NH3+])c1nnc(SCc2ccc(Cl)cc2)o1.[Cl-].
What is the InChIKey of [(1S)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]azanium chloride?
The InChIKey is KBOZGBXGPRMSGI-RLOOEAFISA-N. The full InChI is InChI=1S/C14H18ClN3OS.ClH/c1-3-9(2)12(16)13-17-18-14(19-13)20-8-10-4-6-11(15)7-5-10;/h4-7,9,12H,3,8,16H2,1-2H3;1H/t9?,12-;/m0./s1.
What are the key properties of [(1S)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]azanium chloride?
[(1S)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]azanium chloride has a molecular weight of 348.30 g/mol, XLogP of 0.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]azanium chloride is sourced from PubChem (CID 44662709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).