3-(oxan-4-yl)oxetane-3-thiol

C8H14O2S — CID 116872935

IUPAC3-(oxan-4-yl)oxetane-3-thiol
SMILESSC1(C2CCOCC2)COC1
InChIInChI=1S/C8H14O2S/c11-8(5-10-6-8)7-1-3-9-4-2-7/h7,11H,1-6H2
InChIKeyMPTHVCXSWWOYKU-UHFFFAOYSA-N
MW174.26 g/mol
LogP1.11
Rot. Bonds1

About 3-(oxan-4-yl)oxetane-3-thiol

3-(oxan-4-yl)oxetane-3-thiol (PubChem CID 116872935) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is 3-(oxan-4-yl)oxetane-3-thiol.

Molecular Properties

Compound Name3-(oxan-4-yl)oxetane-3-thiol
PubChem CID116872935
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC Name3-(oxan-4-yl)oxetane-3-thiol
SMILESSC1(C2CCOCC2)COC1
InChIInChI=1S/C8H14O2S/c11-8(5-10-6-8)7-1-3-9-4-2-7/h7,11H,1-6H2
InChIKeyMPTHVCXSWWOYKU-UHFFFAOYSA-N
XLogP1.11
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1-methylpiperidin-4-yl)oxetane-3-thiol
CID 116872942
[3-(oxan-4-yl)oxetan-3-yl]hydrazine
CID 116876341
3-[3-(oxan-4-yl)oxetan-3-yl]cyclobutan-1-amine
CID 116871358
2-[3-(oxan-4-yl)oxetan-3-yl]cyclopropane-1-carboxylic acid
CID 116872221
3,3-dimethyl-1-(oxan-4-yl)cyclobutan-1-ol
CID 130893120
N-methyl-2-[3-(oxan-4-yl)oxetan-3-yl]propan-2-amine
CID 116872309
2-[3-(oxan-4-yl)oxetan-3-yl]butanoic acid
CID 116875224
2-(methylamino)-2-[3-(oxan-4-yl)oxetan-3-yl]acetic acid
CID 116875690
4-[3-(oxan-4-yl)oxetan-3-yl]benzoic acid
CID 116872244
1-[3-(oxan-4-yl)oxetan-3-yl]cyclobutane-1-carbonitrile
CID 116874921
1-[[3-(oxan-4-yl)oxetan-3-yl]methyl]piperazine
CID 116873103
N-methyl-3-[3-(oxan-4-yl)oxetan-3-yl]propan-1-amine
CID 116870175

Frequently Asked Questions

What is the IUPAC name of 3-(oxan-4-yl)oxetane-3-thiol?
The IUPAC name of 3-(oxan-4-yl)oxetane-3-thiol (CID 116872935) is 3-(oxan-4-yl)oxetane-3-thiol.
What is the SMILES notation for 3-(oxan-4-yl)oxetane-3-thiol?
The canonical SMILES for 3-(oxan-4-yl)oxetane-3-thiol is SC1(C2CCOCC2)COC1.
What is the InChIKey of 3-(oxan-4-yl)oxetane-3-thiol?
The InChIKey is MPTHVCXSWWOYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S/c11-8(5-10-6-8)7-1-3-9-4-2-7/h7,11H,1-6H2.
What are the key properties of 3-(oxan-4-yl)oxetane-3-thiol?
3-(oxan-4-yl)oxetane-3-thiol has a molecular weight of 174.26 g/mol, XLogP of 1.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-4-yl)oxetane-3-thiol is sourced from PubChem (CID 116872935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).