4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)butylazanium chloride

C7H14ClN3OS — CID 44661017

IUPAC4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)butylazanium chloride
SMILESCSc1nnc(CCCC[NH3+])o1.[Cl-]
InChIInChI=1S/C7H13N3OS.ClH/c1-12-7-10-9-6(11-7)4-2-3-5-8;/h2-5,8H2,1H3;1H
InChIKeyLNQOECATYKJHNO-UHFFFAOYSA-N
MW223.73 g/mol
LogP-2.64
Rot. Bonds5

About 4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)butylazanium chloride

4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)butylazanium chloride (PubChem CID 44661017) has the molecular formula C7H14ClN3OS and a molecular weight of 223.73 g/mol. Its IUPAC name is 4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)butylazanium chloride.

Molecular Properties

Compound Name4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)butylazanium chloride
PubChem CID44661017
Molecular FormulaC7H14ClN3OS
Molecular Weight223.73 g/mol
Exact Mass223.05
IUPAC Name4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)butylazanium chloride
SMILESCSc1nnc(CCCC[NH3+])o1.[Cl-]
InChIInChI=1S/C7H13N3OS.ClH/c1-12-7-10-9-6(11-7)4-2-3-5-8;/h2-5,8H2,1H3;1H
InChIKeyLNQOECATYKJHNO-UHFFFAOYSA-N
XLogP-2.64
TPSA66.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.73
LogP ≤ 5-2.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)butan-1-amine;hydrochloride
CID 163331262
4-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]butylazanium chloride
CID 44660989
2-[2-(4-bromophenyl)ethyl]-5-methylsulfanyl-1,3,4-oxadiazole
CID 82490201
5-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pentylazanium chloride
CID 44662606
2-methylsulfanyl-5-(piperidin-4-ylmethyl)-1,3,4-oxadiazole
CID 84679848
2-methylsulfanyl-5-[(4-methylsulfanylphenoxy)methyl]-1,3,4-oxadiazole
CID 23660996
2-chloro-5-heptyl-1,3,4-oxadiazole
CID 114770895
(5-octyl-1,3,4-oxadiazol-2-yl)methanamine
CID 65428930
2-methylsulfanyl-5-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 24850835
2-(5-propylsulfanyl-1,3,4-oxadiazol-2-yl)ethanamine
CID 9170702
2-(2,2-dimethylpropyl)-5-(3-methylsulfanylpropyl)-1,3,4-oxadiazole
CID 139483760
3-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 9170743

Frequently Asked Questions

What is the IUPAC name of 4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)butylazanium chloride?
The IUPAC name of 4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)butylazanium chloride (CID 44661017) is 4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)butylazanium chloride.
What is the SMILES notation for 4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)butylazanium chloride?
The canonical SMILES for 4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)butylazanium chloride is CSc1nnc(CCCC[NH3+])o1.[Cl-].
What is the InChIKey of 4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)butylazanium chloride?
The InChIKey is LNQOECATYKJHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3OS.ClH/c1-12-7-10-9-6(11-7)4-2-3-5-8;/h2-5,8H2,1H3;1H.
What are the key properties of 4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)butylazanium chloride?
4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)butylazanium chloride has a molecular weight of 223.73 g/mol, XLogP of -2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)butylazanium chloride is sourced from PubChem (CID 44661017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).