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

C9H18ClN3OS — CID 44666955

IUPAC[(1S)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylbutyl]azanium chloride
SMILESCCSc1nnc([C@@H]([NH3+])CC(C)C)o1.[Cl-]
InChIInChI=1S/C9H17N3OS.ClH/c1-4-14-9-12-11-8(13-9)7(10)5-6(2)3;/h6-7H,4-5,10H2,1-3H3;1H/t7-;/m0./s1
InChIKeyJKNUISMOQQRFRN-FJXQXJEOSA-N
MW251.78 g/mol
LogP-1.49
Rot. Bonds5

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

[(1S)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylbutyl]azanium chloride (PubChem CID 44666955) has the molecular formula C9H18ClN3OS and a molecular weight of 251.78 g/mol. Its IUPAC name is [(1S)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylbutyl]azanium chloride.

Molecular Properties

Compound Name[(1S)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylbutyl]azanium chloride
PubChem CID44666955
Molecular FormulaC9H18ClN3OS
Molecular Weight251.78 g/mol
Exact Mass251.09
IUPAC Name[(1S)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylbutyl]azanium chloride
SMILESCCSc1nnc([C@@H]([NH3+])CC(C)C)o1.[Cl-]
InChIInChI=1S/C9H17N3OS.ClH/c1-4-14-9-12-11-8(13-9)7(10)5-6(2)3;/h6-7H,4-5,10H2,1-3H3;1H/t7-;/m0./s1
InChIKeyJKNUISMOQQRFRN-FJXQXJEOSA-N
XLogP-1.49
TPSA66.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.78
LogP ≤ 5-1.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylbutyl]azanium chloride?
The IUPAC name of [(1S)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylbutyl]azanium chloride (CID 44666955) is [(1S)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylbutyl]azanium chloride.
What is the SMILES notation for [(1S)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylbutyl]azanium chloride?
The canonical SMILES for [(1S)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylbutyl]azanium chloride is CCSc1nnc([C@@H]([NH3+])CC(C)C)o1.[Cl-].
What is the InChIKey of [(1S)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylbutyl]azanium chloride?
The InChIKey is JKNUISMOQQRFRN-FJXQXJEOSA-N. The full InChI is InChI=1S/C9H17N3OS.ClH/c1-4-14-9-12-11-8(13-9)7(10)5-6(2)3;/h6-7H,4-5,10H2,1-3H3;1H/t7-;/m0./s1.
What are the key properties of [(1S)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylbutyl]azanium chloride?
[(1S)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylbutyl]azanium chloride has a molecular weight of 251.78 g/mol, XLogP of -1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylbutyl]azanium chloride is sourced from PubChem (CID 44666955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).