(1-sulfanylcyclopropyl) acetate

C5H8O2S — CID 90315897

IUPAC(1-sulfanylcyclopropyl) acetate
SMILESCC(=O)OC1(S)CC1
InChIInChI=1S/C5H8O2S/c1-4(6)7-5(8)2-3-5/h8H,2-3H2,1H3
InChIKeyCYQRZVYMKGXZIB-UHFFFAOYSA-N
MW132.18 g/mol
LogP0.97
Rot. Bonds1

About (1-sulfanylcyclopropyl) acetate

(1-sulfanylcyclopropyl) acetate (PubChem CID 90315897) has the molecular formula C5H8O2S and a molecular weight of 132.18 g/mol. Its IUPAC name is (1-sulfanylcyclopropyl) acetate.

Molecular Properties

Compound Name(1-sulfanylcyclopropyl) acetate
PubChem CID90315897
Molecular FormulaC5H8O2S
Molecular Weight132.18 g/mol
Exact Mass132.02
IUPAC Name(1-sulfanylcyclopropyl) acetate
SMILESCC(=O)OC1(S)CC1
InChIInChI=1S/C5H8O2S/c1-4(6)7-5(8)2-3-5/h8H,2-3H2,1H3
InChIKeyCYQRZVYMKGXZIB-UHFFFAOYSA-N
XLogP0.97
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.18
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (1-sulfanylcyclopropyl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1-sulfanylcyclopropyl) acetate?
The IUPAC name of (1-sulfanylcyclopropyl) acetate (CID 90315897) is (1-sulfanylcyclopropyl) acetate.
What is the SMILES notation for (1-sulfanylcyclopropyl) acetate?
The canonical SMILES for (1-sulfanylcyclopropyl) acetate is CC(=O)OC1(S)CC1.
What is the InChIKey of (1-sulfanylcyclopropyl) acetate?
The InChIKey is CYQRZVYMKGXZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2S/c1-4(6)7-5(8)2-3-5/h8H,2-3H2,1H3.
What are the key properties of (1-sulfanylcyclopropyl) acetate?
(1-sulfanylcyclopropyl) acetate has a molecular weight of 132.18 g/mol, XLogP of 0.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-sulfanylcyclopropyl) acetate is sourced from PubChem (CID 90315897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).