S-(2,3-dihydro-1,4-benzodioxin-6-yl) ethanethioate

C10H10O3S — CID 117034091

IUPACS-(2,3-dihydro-1,4-benzodioxin-6-yl) ethanethioate
SMILESCC(=O)Sc1ccc2c(c1)OCCO2
InChIInChI=1S/C10H10O3S/c1-7(11)14-8-2-3-9-10(6-8)13-5-4-12-9/h2-3,6H,4-5H2,1H3
InChIKeyCEGLNKDVNRBVCR-UHFFFAOYSA-N
MW210.25 g/mol
LogP2.10
Rot. Bonds1

About S-(2,3-dihydro-1,4-benzodioxin-6-yl) ethanethioate

S-(2,3-dihydro-1,4-benzodioxin-6-yl) ethanethioate (PubChem CID 117034091) has the molecular formula C10H10O3S and a molecular weight of 210.25 g/mol. Its IUPAC name is S-(2,3-dihydro-1,4-benzodioxin-6-yl) ethanethioate.

Molecular Properties

Compound NameS-(2,3-dihydro-1,4-benzodioxin-6-yl) ethanethioate
PubChem CID117034091
Molecular FormulaC10H10O3S
Molecular Weight210.25 g/mol
Exact Mass210.04
IUPAC NameS-(2,3-dihydro-1,4-benzodioxin-6-yl) ethanethioate
SMILESCC(=O)Sc1ccc2c(c1)OCCO2
InChIInChI=1S/C10H10O3S/c1-7(11)14-8-2-3-9-10(6-8)13-5-4-12-9/h2-3,6H,4-5H2,1H3
InChIKeyCEGLNKDVNRBVCR-UHFFFAOYSA-N
XLogP2.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze S-(2,3-dihydro-1,4-benzodioxin-6-yl) ethanethioate with MolForge

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

Launch Full Analysis

Related Compounds

1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)furan-2-yl]ethanone
CID 113437432
acetic acid;2,3-dihydro-1,4-benzodioxin-6-ol
CID 71404632
1-[4-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)phenyl]ethanone
CID 82954033
(2S)-N-(4-acetamidophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
CID 7457638
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(methylcarbamoyl)acetamide
CID 7457809
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)hexan-3-one
CID 113434111
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoic acid
CID 16775944
1-(21-acetyl-2,5,12,15,18-pentaoxatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-8-yl)ethanone
CID 3935960
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylacetamide
CID 110752776
2,3-dihydro-1,4-benzodioxin-6-yl-(4-ethylsulfanylphenyl)methanone
CID 106848083
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopropanamide
CID 82127722
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-pentan-3-ylacetamide
CID 7457789

Frequently Asked Questions

What is the IUPAC name of S-(2,3-dihydro-1,4-benzodioxin-6-yl) ethanethioate?
The IUPAC name of S-(2,3-dihydro-1,4-benzodioxin-6-yl) ethanethioate (CID 117034091) is S-(2,3-dihydro-1,4-benzodioxin-6-yl) ethanethioate.
What is the SMILES notation for S-(2,3-dihydro-1,4-benzodioxin-6-yl) ethanethioate?
The canonical SMILES for S-(2,3-dihydro-1,4-benzodioxin-6-yl) ethanethioate is CC(=O)Sc1ccc2c(c1)OCCO2.
What is the InChIKey of S-(2,3-dihydro-1,4-benzodioxin-6-yl) ethanethioate?
The InChIKey is CEGLNKDVNRBVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3S/c1-7(11)14-8-2-3-9-10(6-8)13-5-4-12-9/h2-3,6H,4-5H2,1H3.
What are the key properties of S-(2,3-dihydro-1,4-benzodioxin-6-yl) ethanethioate?
S-(2,3-dihydro-1,4-benzodioxin-6-yl) ethanethioate has a molecular weight of 210.25 g/mol, XLogP of 2.10, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2,3-dihydro-1,4-benzodioxin-6-yl) ethanethioate is sourced from PubChem (CID 117034091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).