4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)butan-1-amine;hydrochloride

C7H14ClN3OS — CID 163331262

IUPAC4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)butan-1-amine;hydrochloride
SMILESCSc1nnc(CCCCN)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
LogP1.49
Rot. Bonds5

About 4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)butan-1-amine;hydrochloride

4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)butan-1-amine;hydrochloride (PubChem CID 163331262) 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)butan-1-amine;hydrochloride.

Molecular Properties

Compound Name4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)butan-1-amine;hydrochloride
PubChem CID163331262
Molecular FormulaC7H14ClN3OS
Molecular Weight223.73 g/mol
Exact Mass223.05
IUPAC Name4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)butan-1-amine;hydrochloride
SMILESCSc1nnc(CCCCN)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
XLogP1.49
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.73
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)butylazanium chloride
CID 44661017
3-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 9170743
3-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 9170759
2-[2-(4-bromophenyl)ethyl]-5-methylsulfanyl-1,3,4-oxadiazole
CID 82490201
2-(5-propylsulfanyl-1,3,4-oxadiazol-2-yl)ethanamine
CID 9170702
2-(5-nonyl-1,3,4-oxadiazol-2-yl)ethanamine
CID 65426417
3-[5-(2-methoxyethyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 62589148
(5-octyl-1,3,4-oxadiazol-2-yl)methanamine
CID 65428930
3-[5-(ethoxymethyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 62070936
2-[[5-(2-aminoethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-dimethylacetamide;hydrochloride
CID 6603366
5-[[5-(2-aminoethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-6-methyl-1H-pyrimidine-2,4-dione;hydrochloride
CID 52994541
2-(2-methylsulfanyl-1,3-oxazol-5-yl)ethanamine;hydrochloride
CID 68522489

Frequently Asked Questions

What is the IUPAC name of 4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)butan-1-amine;hydrochloride?
The IUPAC name of 4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)butan-1-amine;hydrochloride (CID 163331262) is 4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)butan-1-amine;hydrochloride.
What is the SMILES notation for 4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)butan-1-amine;hydrochloride?
The canonical SMILES for 4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)butan-1-amine;hydrochloride is CSc1nnc(CCCCN)o1.Cl.
What is the InChIKey of 4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)butan-1-amine;hydrochloride?
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)butan-1-amine;hydrochloride?
4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)butan-1-amine;hydrochloride has a molecular weight of 223.73 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)butan-1-amine;hydrochloride is sourced from PubChem (CID 163331262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).