3-tert-butylsulfanylazetidine;hydrochloride

C7H16ClNS — CID 72716429

IUPAC3-tert-butylsulfanylazetidine;hydrochloride
SMILESCC(C)(C)SC1CNC1.Cl
InChIInChI=1S/C7H15NS.ClH/c1-7(2,3)9-6-4-8-5-6;/h6,8H,4-5H2,1-3H3;1H
InChIKeyYQKWHYFDLMXAQL-UHFFFAOYSA-N
MW181.73 g/mol
LogP1.91
Rot. Bonds1

About 3-tert-butylsulfanylazetidine;hydrochloride

3-tert-butylsulfanylazetidine;hydrochloride (PubChem CID 72716429) has the molecular formula C7H16ClNS and a molecular weight of 181.73 g/mol. Its IUPAC name is 3-tert-butylsulfanylazetidine;hydrochloride.

Molecular Properties

Compound Name3-tert-butylsulfanylazetidine;hydrochloride
PubChem CID72716429
Molecular FormulaC7H16ClNS
Molecular Weight181.73 g/mol
Exact Mass181.07
IUPAC Name3-tert-butylsulfanylazetidine;hydrochloride
SMILESCC(C)(C)SC1CNC1.Cl
InChIInChI=1S/C7H15NS.ClH/c1-7(2,3)9-6-4-8-5-6;/h6,8H,4-5H2,1-3H3;1H
InChIKeyYQKWHYFDLMXAQL-UHFFFAOYSA-N
XLogP1.91
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.73
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butylsulfanylazetidine;hydrochloride?
The IUPAC name of 3-tert-butylsulfanylazetidine;hydrochloride (CID 72716429) is 3-tert-butylsulfanylazetidine;hydrochloride.
What is the SMILES notation for 3-tert-butylsulfanylazetidine;hydrochloride?
The canonical SMILES for 3-tert-butylsulfanylazetidine;hydrochloride is CC(C)(C)SC1CNC1.Cl.
What is the InChIKey of 3-tert-butylsulfanylazetidine;hydrochloride?
The InChIKey is YQKWHYFDLMXAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NS.ClH/c1-7(2,3)9-6-4-8-5-6;/h6,8H,4-5H2,1-3H3;1H.
What are the key properties of 3-tert-butylsulfanylazetidine;hydrochloride?
3-tert-butylsulfanylazetidine;hydrochloride has a molecular weight of 181.73 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylsulfanylazetidine;hydrochloride is sourced from PubChem (CID 72716429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).