S-[[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]methyl] ethanethioate

C9H14N2OS2 — CID 139923629

IUPACS-[[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CN(C2=NCCS2)C1
InChIInChI=1S/C9H14N2OS2/c1-7(12)14-6-8-4-11(5-8)9-10-2-3-13-9/h8H,2-6H2,1H3
InChIKeyUCKNOQUFBUIRFY-UHFFFAOYSA-N
MW230.36 g/mol
LogP1.30
Rot. Bonds2

About S-[[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]methyl] ethanethioate

S-[[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]methyl] ethanethioate (PubChem CID 139923629) has the molecular formula C9H14N2OS2 and a molecular weight of 230.36 g/mol. Its IUPAC name is S-[[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]methyl] ethanethioate
PubChem CID139923629
Molecular FormulaC9H14N2OS2
Molecular Weight230.36 g/mol
Exact Mass230.05
IUPAC NameS-[[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CN(C2=NCCS2)C1
InChIInChI=1S/C9H14N2OS2/c1-7(12)14-6-8-4-11(5-8)9-10-2-3-13-9/h8H,2-6H2,1H3
InChIKeyUCKNOQUFBUIRFY-UHFFFAOYSA-N
XLogP1.30
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.36
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-(1-(4,5-dihydrothiazol-2-yl)azetidin-3-yl) ethanethioate
CID 11790619
S-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-2-yl] ethanethioate
CID 163967522

Frequently Asked Questions

What is the IUPAC name of S-[[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]methyl] ethanethioate (CID 139923629) is S-[[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]methyl] ethanethioate is CC(=O)SCC1CN(C2=NCCS2)C1.
What is the InChIKey of S-[[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]methyl] ethanethioate?
The InChIKey is UCKNOQUFBUIRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS2/c1-7(12)14-6-8-4-11(5-8)9-10-2-3-13-9/h8H,2-6H2,1H3.
What are the key properties of S-[[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]methyl] ethanethioate?
S-[[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]methyl] ethanethioate has a molecular weight of 230.36 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 139923629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).