2-[3-[(E)-prop-1-enoxy]propyl]-1,4-dithiane 1,4-dioxide

C10H18O3S2 — CID 176605269

IUPAC2-[3-[(E)-prop-1-enoxy]propyl]-1,4-dithiane 1,4-dioxide
SMILESC/C=C/OCCCC1CS(=O)CCS1=O
InChIInChI=1S/C10H18O3S2/c1-2-5-13-6-3-4-10-9-14(11)7-8-15(10)12/h2,5,10H,3-4,6-9H2,1H3/b5-2+
InChIKeyFWXYVRROJLTKHT-GORDUTHDSA-N
MW250.38 g/mol
LogP1.20
Rot. Bonds5

About 2-[3-[(E)-prop-1-enoxy]propyl]-1,4-dithiane 1,4-dioxide

2-[3-[(E)-prop-1-enoxy]propyl]-1,4-dithiane 1,4-dioxide (PubChem CID 176605269) has the molecular formula C10H18O3S2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 2-[3-[(E)-prop-1-enoxy]propyl]-1,4-dithiane 1,4-dioxide.

Molecular Properties

Compound Name2-[3-[(E)-prop-1-enoxy]propyl]-1,4-dithiane 1,4-dioxide
PubChem CID176605269
Molecular FormulaC10H18O3S2
Molecular Weight250.38 g/mol
Exact Mass250.07
IUPAC Name2-[3-[(E)-prop-1-enoxy]propyl]-1,4-dithiane 1,4-dioxide
SMILESC/C=C/OCCCC1CS(=O)CCS1=O
InChIInChI=1S/C10H18O3S2/c1-2-5-13-6-3-4-10-9-14(11)7-8-15(10)12/h2,5,10H,3-4,6-9H2,1H3/b5-2+
InChIKeyFWXYVRROJLTKHT-GORDUTHDSA-N
XLogP1.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-[2-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane 1,4-dioxide
CID 176602977
2-ethyl-2-[[(E)-prop-1-enoxy]methyl]-1,4-dithiane 1,4-dioxide
CID 176603044
2-Methyl-2-[2-(2-methylprop-1-enoxy)ethyl]-1,4-dithiane 1,4-dioxide
CID 176603045
2-[[(E)-prop-1-enoxy]methyl]thiane 1,1-dioxide
CID 176603109
2-[[(E)-prop-1-enoxy]methyl]-1,4-dithiane 1,1,4,4-tetraoxide
CID 176603162
2-[3-(2-Methylprop-1-enoxy)propyl]-1,4-dithiane 1,4-dioxide
CID 176603223
2-[3-[(E)-prop-1-enoxy]propyl]thiane 1-oxide
CID 176603270
2-[2-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane 1,1,4,4-tetraoxide
CID 176603424
2-[2-[(E)-prop-1-enoxy]ethyl]thiolane 1-oxide
CID 176603489
2-methyl-2-[[(E)-prop-1-enoxy]methyl]-1,4-dithiane 1,4-dioxide
CID 176603495
2-[1-[(E)-prop-1-enoxy]ethyl]thiane 1-oxide
CID 176603666
2-[2-(2-Methylprop-1-enoxy)ethyl]-1,4-dithiane 1,4-dioxide
CID 176603806

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-prop-1-enoxy]propyl]-1,4-dithiane 1,4-dioxide?
The IUPAC name of 2-[3-[(E)-prop-1-enoxy]propyl]-1,4-dithiane 1,4-dioxide (CID 176605269) is 2-[3-[(E)-prop-1-enoxy]propyl]-1,4-dithiane 1,4-dioxide.
What is the SMILES notation for 2-[3-[(E)-prop-1-enoxy]propyl]-1,4-dithiane 1,4-dioxide?
The canonical SMILES for 2-[3-[(E)-prop-1-enoxy]propyl]-1,4-dithiane 1,4-dioxide is C/C=C/OCCCC1CS(=O)CCS1=O.
What is the InChIKey of 2-[3-[(E)-prop-1-enoxy]propyl]-1,4-dithiane 1,4-dioxide?
The InChIKey is FWXYVRROJLTKHT-GORDUTHDSA-N. The full InChI is InChI=1S/C10H18O3S2/c1-2-5-13-6-3-4-10-9-14(11)7-8-15(10)12/h2,5,10H,3-4,6-9H2,1H3/b5-2+.
What are the key properties of 2-[3-[(E)-prop-1-enoxy]propyl]-1,4-dithiane 1,4-dioxide?
2-[3-[(E)-prop-1-enoxy]propyl]-1,4-dithiane 1,4-dioxide has a molecular weight of 250.38 g/mol, XLogP of 1.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-prop-1-enoxy]propyl]-1,4-dithiane 1,4-dioxide is sourced from PubChem (CID 176605269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).