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

C7H10N2OS2 — CID 165344551

IUPACS-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl] methanethioate
SMILESO=CSC1CN(C2=NCCS2)C1
InChIInChI=1S/C7H10N2OS2/c10-5-12-6-3-9(4-6)7-8-1-2-11-7/h5-6H,1-4H2
InChIKeyPTQXBOCKUMVEAS-UHFFFAOYSA-N
MW202.30 g/mol
LogP0.70
Rot. Bonds2

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

S-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl] methanethioate (PubChem CID 165344551) has the molecular formula C7H10N2OS2 and a molecular weight of 202.30 g/mol. Its IUPAC name is S-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl] methanethioate.

Molecular Properties

Compound NameS-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl] methanethioate
PubChem CID165344551
Molecular FormulaC7H10N2OS2
Molecular Weight202.30 g/mol
Exact Mass202.02
IUPAC NameS-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl] methanethioate
SMILESO=CSC1CN(C2=NCCS2)C1
InChIInChI=1S/C7H10N2OS2/c10-5-12-6-3-9(4-6)7-8-1-2-11-7/h5-6H,1-4H2
InChIKeyPTQXBOCKUMVEAS-UHFFFAOYSA-N
XLogP0.70
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl] methanethioate?
The IUPAC name of S-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl] methanethioate (CID 165344551) is S-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl] methanethioate.
What is the SMILES notation for S-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl] methanethioate?
The canonical SMILES for S-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl] methanethioate is O=CSC1CN(C2=NCCS2)C1.
What is the InChIKey of S-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl] methanethioate?
The InChIKey is PTQXBOCKUMVEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2OS2/c10-5-12-6-3-9(4-6)7-8-1-2-11-7/h5-6H,1-4H2.
What are the key properties of S-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl] methanethioate?
S-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl] methanethioate has a molecular weight of 202.30 g/mol, XLogP of 0.70, 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] methanethioate is sourced from PubChem (CID 165344551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).