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

C8H12N2OS2 — CID 11790619

IUPACS-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl] ethanethioate
SMILESCC(=O)SC1CN(C2=NCCS2)C1
InChIInChI=1S/C8H12N2OS2/c1-6(11)13-7-4-10(5-7)8-9-2-3-12-8/h7H,2-5H2,1H3
InChIKeyFOCHWRRZRMBNMV-UHFFFAOYSA-N
MW216.33 g/mol
LogP1.05
Rot. Bonds1

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

S-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl] ethanethioate (PubChem CID 11790619) has the molecular formula C8H12N2OS2 and a molecular weight of 216.33 g/mol. Its IUPAC name is S-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl] ethanethioate
PubChem CID11790619
Molecular FormulaC8H12N2OS2
Molecular Weight216.33 g/mol
Exact Mass216.04
IUPAC NameS-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl] ethanethioate
SMILESCC(=O)SC1CN(C2=NCCS2)C1
InChIInChI=1S/C8H12N2OS2/c1-6(11)13-7-4-10(5-7)8-9-2-3-12-8/h7H,2-5H2,1H3
InChIKeyFOCHWRRZRMBNMV-UHFFFAOYSA-N
XLogP1.05
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 51.05
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

2-(3-Methylsulfanylazetidin-1-yl)-4,5-dihydro-1,3-thiazole
CID 59719040
S-[[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]methyl] ethanethioate
CID 139923629
S-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-2-yl] ethanethioate
CID 163967522
Methanethioic acid, S-[1-(4,5-dihydro-2-thiazolyl)-3-azetidinyl] ester
CID 165344551

Frequently Asked Questions

What is the IUPAC name of S-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl] ethanethioate?
The IUPAC name of S-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl] ethanethioate (CID 11790619) is S-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl] ethanethioate is CC(=O)SC1CN(C2=NCCS2)C1.
What is the InChIKey of S-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl] ethanethioate?
The InChIKey is FOCHWRRZRMBNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2OS2/c1-6(11)13-7-4-10(5-7)8-9-2-3-12-8/h7H,2-5H2,1H3.
What are the key properties of S-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl] ethanethioate?
S-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl] ethanethioate has a molecular weight of 216.33 g/mol, XLogP of 1.05, 1 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] ethanethioate is sourced from PubChem (CID 11790619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).