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

C12H22OS2 — CID 176604157

IUPAC2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]-1,4-dithiane
SMILESC/C=C/OCCCC1(CC)CSCCS1
InChIInChI=1S/C12H22OS2/c1-3-7-13-8-5-6-12(4-2)11-14-9-10-15-12/h3,7H,4-6,8-11H2,1-2H3/b7-3+
InChIKeyWPNUPLDPDBXQQP-XVNBXDOJSA-N
MW246.44 g/mol
LogP3.95
Rot. Bonds6

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

2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]-1,4-dithiane (PubChem CID 176604157) has the molecular formula C12H22OS2 and a molecular weight of 246.44 g/mol. Its IUPAC name is 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]-1,4-dithiane.

Molecular Properties

Compound Name2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]-1,4-dithiane
PubChem CID176604157
Molecular FormulaC12H22OS2
Molecular Weight246.44 g/mol
Exact Mass246.11
IUPAC Name2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]-1,4-dithiane
SMILESC/C=C/OCCCC1(CC)CSCCS1
InChIInChI=1S/C12H22OS2/c1-3-7-13-8-5-6-12(4-2)11-14-9-10-15-12/h3,7H,4-6,8-11H2,1-2H3/b7-3+
InChIKeyWPNUPLDPDBXQQP-XVNBXDOJSA-N
XLogP3.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.44
LogP ≤ 53.95
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'}

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

3-Methyl-3-[2-(2-methylprop-1-enoxy)ethyl]thiane
CID 176602919
3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thiolane
CID 176602987
3-[[(E)-prop-1-enoxy]methyl]thiane
CID 176603022
2-(Ethenoxymethyl)-2-ethylthiane
CID 176603135
2-[[(E)-prop-1-enoxy]methyl]thiane
CID 176603141
2-(3-Ethenoxypropyl)-2-ethyl-1,4-dithiane
CID 176603224
3-[2-(2-Methylprop-1-enoxy)ethyl]thiane
CID 176603227
3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thiane
CID 176603358
2-methyl-2-[2-[(E)-prop-1-enoxy]ethyl]thiane
CID 176603503
2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiolane
CID 176603535
2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiane
CID 176603601
2-methyl-2-[2-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane
CID 176603632

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]-1,4-dithiane?
The IUPAC name of 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]-1,4-dithiane (CID 176604157) is 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]-1,4-dithiane.
What is the SMILES notation for 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]-1,4-dithiane?
The canonical SMILES for 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]-1,4-dithiane is C/C=C/OCCCC1(CC)CSCCS1.
What is the InChIKey of 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]-1,4-dithiane?
The InChIKey is WPNUPLDPDBXQQP-XVNBXDOJSA-N. The full InChI is InChI=1S/C12H22OS2/c1-3-7-13-8-5-6-12(4-2)11-14-9-10-15-12/h3,7H,4-6,8-11H2,1-2H3/b7-3+.
What are the key properties of 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]-1,4-dithiane?
2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]-1,4-dithiane has a molecular weight of 246.44 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]-1,4-dithiane is sourced from PubChem (CID 176604157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).