2-[1-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane 1,4-dioxide

C9H16O3S2 — CID 176604407

IUPAC2-[1-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane 1,4-dioxide
SMILESC/C=C/OC(C)C1CS(=O)CCS1=O
InChIInChI=1S/C9H16O3S2/c1-3-4-12-8(2)9-7-13(10)5-6-14(9)11/h3-4,8-9H,5-7H2,1-2H3/b4-3+
InChIKeyXDILLSFWONFWTQ-ONEGZZNKSA-N
MW236.36 g/mol
LogP0.80
Rot. Bonds3

About 2-[1-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane 1,4-dioxide

2-[1-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane 1,4-dioxide (PubChem CID 176604407) has the molecular formula C9H16O3S2 and a molecular weight of 236.36 g/mol. Its IUPAC name is 2-[1-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane 1,4-dioxide.

Molecular Properties

Compound Name2-[1-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane 1,4-dioxide
PubChem CID176604407
Molecular FormulaC9H16O3S2
Molecular Weight236.36 g/mol
Exact Mass236.05
IUPAC Name2-[1-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane 1,4-dioxide
SMILESC/C=C/OC(C)C1CS(=O)CCS1=O
InChIInChI=1S/C9H16O3S2/c1-3-4-12-8(2)9-7-13(10)5-6-14(9)11/h3-4,8-9H,5-7H2,1-2H3/b4-3+
InChIKeyXDILLSFWONFWTQ-ONEGZZNKSA-N
XLogP0.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 2-[1-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane 1,4-dioxide 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

2-methyl-2-[2-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane 1,4-dioxide
CID 176602977
2-[1-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane
CID 176602979
2-ethyl-2-[[(E)-prop-1-enoxy]methyl]-1,4-dithiane 1,4-dioxide
CID 176603044
2-[[(E)-prop-1-enoxy]methyl]-1,4-dithiane 1,1,4,4-tetraoxide
CID 176603162
2-[1-(2-Methylprop-1-enoxy)ethyl]-1,4-dithiane 1,4-dioxide
CID 176603332
2-[2-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane 1,1,4,4-tetraoxide
CID 176603424
2-methyl-2-[[(E)-prop-1-enoxy]methyl]-1,4-dithiane 1,4-dioxide
CID 176603495
2-(2-Methylprop-1-enoxymethyl)-1,4-dithiane 1,4-dioxide
CID 176603499
2-[1-[(E)-prop-1-enoxy]ethyl]thiane 1-oxide
CID 176603666
2-(1-Ethenoxyethyl)-1,4-dithiane 1,4-dioxide
CID 176604429
4-[1-[(E)-prop-1-enoxy]ethyl]thiane 1-oxide
CID 176604584
2-Methyl-2-(2-methylprop-1-enoxymethyl)-1,4-dithiane 1,4-dioxide
CID 176604682

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane 1,4-dioxide?
The IUPAC name of 2-[1-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane 1,4-dioxide (CID 176604407) is 2-[1-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane 1,4-dioxide.
What is the SMILES notation for 2-[1-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane 1,4-dioxide?
The canonical SMILES for 2-[1-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane 1,4-dioxide is C/C=C/OC(C)C1CS(=O)CCS1=O.
What is the InChIKey of 2-[1-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane 1,4-dioxide?
The InChIKey is XDILLSFWONFWTQ-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H16O3S2/c1-3-4-12-8(2)9-7-13(10)5-6-14(9)11/h3-4,8-9H,5-7H2,1-2H3/b4-3+.
What are the key properties of 2-[1-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane 1,4-dioxide?
2-[1-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane 1,4-dioxide has a molecular weight of 236.36 g/mol, XLogP of 0.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane 1,4-dioxide is sourced from PubChem (CID 176604407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).