1-ethylazetidine-3-thiol

C5H11NS — CID 88954965

IUPAC1-ethylazetidine-3-thiol
SMILESCCN1CC(S)C1
InChIInChI=1S/C5H11NS/c1-2-6-3-5(7)4-6/h5,7H,2-4H2,1H3
InChIKeyZSLHKCMWLDMOOQ-UHFFFAOYSA-N
MW117.22 g/mol
LogP0.62
Rot. Bonds1

About 1-ethylazetidine-3-thiol

1-ethylazetidine-3-thiol (PubChem CID 88954965) has the molecular formula C5H11NS and a molecular weight of 117.22 g/mol. Its IUPAC name is 1-ethylazetidine-3-thiol.

Molecular Properties

Compound Name1-ethylazetidine-3-thiol
PubChem CID88954965
Molecular FormulaC5H11NS
Molecular Weight117.22 g/mol
Exact Mass117.06
IUPAC Name1-ethylazetidine-3-thiol
SMILESCCN1CC(S)C1
InChIInChI=1S/C5H11NS/c1-2-6-3-5(7)4-6/h5,7H,2-4H2,1H3
InChIKeyZSLHKCMWLDMOOQ-UHFFFAOYSA-N
XLogP0.62
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.22
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethylazetidine-3-thiol?
The IUPAC name of 1-ethylazetidine-3-thiol (CID 88954965) is 1-ethylazetidine-3-thiol.
What is the SMILES notation for 1-ethylazetidine-3-thiol?
The canonical SMILES for 1-ethylazetidine-3-thiol is CCN1CC(S)C1.
What is the InChIKey of 1-ethylazetidine-3-thiol?
The InChIKey is ZSLHKCMWLDMOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NS/c1-2-6-3-5(7)4-6/h5,7H,2-4H2,1H3.
What are the key properties of 1-ethylazetidine-3-thiol?
1-ethylazetidine-3-thiol has a molecular weight of 117.22 g/mol, XLogP of 0.62, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylazetidine-3-thiol is sourced from PubChem (CID 88954965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).