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

C10H18OS2 — CID 176605003

IUPAC2-[3-[(E)-prop-1-enoxy]propyl]-1,4-dithiane
SMILESC/C=C/OCCCC1CSCCS1
InChIInChI=1S/C10H18OS2/c1-2-5-11-6-3-4-10-9-12-7-8-13-10/h2,5,10H,3-4,6-9H2,1H3/b5-2+
InChIKeyHEAJTXONPFYHSZ-GORDUTHDSA-N
MW218.39 g/mol
LogP3.17
Rot. Bonds5

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

2-[3-[(E)-prop-1-enoxy]propyl]-1,4-dithiane (PubChem CID 176605003) has the molecular formula C10H18OS2 and a molecular weight of 218.39 g/mol. Its IUPAC name is 2-[3-[(E)-prop-1-enoxy]propyl]-1,4-dithiane.

Molecular Properties

Compound Name2-[3-[(E)-prop-1-enoxy]propyl]-1,4-dithiane
PubChem CID176605003
Molecular FormulaC10H18OS2
Molecular Weight218.39 g/mol
Exact Mass218.08
IUPAC Name2-[3-[(E)-prop-1-enoxy]propyl]-1,4-dithiane
SMILESC/C=C/OCCCC1CSCCS1
InChIInChI=1S/C10H18OS2/c1-2-5-11-6-3-4-10-9-12-7-8-13-10/h2,5,10H,3-4,6-9H2,1H3/b5-2+
InChIKeyHEAJTXONPFYHSZ-GORDUTHDSA-N
XLogP3.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.39
LogP ≤ 53.17
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

Methylidene-(oxan-2-yl)-prop-2-enyl-lambda4-sulfane
CID 57081654
1-[(Z)-3-methylsulfanylprop-1-enoxy]pentane
CID 88643488
1-(3-Methylsulfanylprop-1-enoxy)pentane
CID 88643491
2-Methylsulfanyl-1-prop-1-enoxypentane
CID 140029839
2-methyl-2-[[(E)-prop-1-enoxy]methyl]-1,4-dithiane
CID 176602937
2-[1-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane
CID 176602979
3-[[(E)-prop-1-enoxy]methyl]thiane
CID 176603022
2-[[(E)-prop-1-enoxy]methyl]thiane
CID 176603141
2-(3-Ethenoxypropyl)-1,4-dithiane
CID 176603259
2-[2-(2-Methylprop-1-enoxy)ethyl]-1,4-dithiane
CID 176603271
2-[1-[(E)-prop-1-enoxy]ethyl]thiane
CID 176603498
2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiane
CID 176603601

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-prop-1-enoxy]propyl]-1,4-dithiane?
The IUPAC name of 2-[3-[(E)-prop-1-enoxy]propyl]-1,4-dithiane (CID 176605003) is 2-[3-[(E)-prop-1-enoxy]propyl]-1,4-dithiane.
What is the SMILES notation for 2-[3-[(E)-prop-1-enoxy]propyl]-1,4-dithiane?
The canonical SMILES for 2-[3-[(E)-prop-1-enoxy]propyl]-1,4-dithiane is C/C=C/OCCCC1CSCCS1.
What is the InChIKey of 2-[3-[(E)-prop-1-enoxy]propyl]-1,4-dithiane?
The InChIKey is HEAJTXONPFYHSZ-GORDUTHDSA-N. The full InChI is InChI=1S/C10H18OS2/c1-2-5-11-6-3-4-10-9-12-7-8-13-10/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?
2-[3-[(E)-prop-1-enoxy]propyl]-1,4-dithiane has a molecular weight of 218.39 g/mol, XLogP of 3.17, 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 is sourced from PubChem (CID 176605003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).