azetidine;2-methylbutane-2-thiol;hydrate

C8H21NOS — CID 143803355

IUPACazetidine;2-methylbutane-2-thiol;hydrate
SMILESC1CNC1.CCC(C)(C)S.O
InChIInChI=1S/C5H12S.C3H7N.H2O/c1-4-5(2,3)6;1-2-4-3-1;/h6H,4H2,1-3H3;4H,1-3H2;1H2
InChIKeyTYISELNSUGVRPE-UHFFFAOYSA-N
MW179.33 g/mol
LogP1.26
Rot. Bonds1

About azetidine;2-methylbutane-2-thiol;hydrate

azetidine;2-methylbutane-2-thiol;hydrate (PubChem CID 143803355) has the molecular formula C8H21NOS and a molecular weight of 179.33 g/mol. Its IUPAC name is azetidine;2-methylbutane-2-thiol;hydrate.

Molecular Properties

Compound Nameazetidine;2-methylbutane-2-thiol;hydrate
PubChem CID143803355
Molecular FormulaC8H21NOS
Molecular Weight179.33 g/mol
Exact Mass179.13
IUPAC Nameazetidine;2-methylbutane-2-thiol;hydrate
SMILESC1CNC1.CCC(C)(C)S.O
InChIInChI=1S/C5H12S.C3H7N.H2O/c1-4-5(2,3)6;1-2-4-3-1;/h6H,4H2,1-3H3;4H,1-3H2;1H2
InChIKeyTYISELNSUGVRPE-UHFFFAOYSA-N
XLogP1.26
TPSA43.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.33
LogP ≤ 51.26
H-Bond Donors ≤ 52
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 azetidine;2-methylbutane-2-thiol;hydrate?
The IUPAC name of azetidine;2-methylbutane-2-thiol;hydrate (CID 143803355) is azetidine;2-methylbutane-2-thiol;hydrate.
What is the SMILES notation for azetidine;2-methylbutane-2-thiol;hydrate?
The canonical SMILES for azetidine;2-methylbutane-2-thiol;hydrate is C1CNC1.CCC(C)(C)S.O.
What is the InChIKey of azetidine;2-methylbutane-2-thiol;hydrate?
The InChIKey is TYISELNSUGVRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12S.C3H7N.H2O/c1-4-5(2,3)6;1-2-4-3-1;/h6H,4H2,1-3H3;4H,1-3H2;1H2.
What are the key properties of azetidine;2-methylbutane-2-thiol;hydrate?
azetidine;2-methylbutane-2-thiol;hydrate has a molecular weight of 179.33 g/mol, XLogP of 1.26, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azetidine;2-methylbutane-2-thiol;hydrate is sourced from PubChem (CID 143803355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).