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

C9H16OS2 — CID 176603977

IUPAC2-[2-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane
SMILESC/C=C/OCCC1CSCCS1
InChIInChI=1S/C9H16OS2/c1-2-4-10-5-3-9-8-11-6-7-12-9/h2,4,9H,3,5-8H2,1H3/b4-2+
InChIKeyNOILLJAQBFHVKS-DUXPYHPUSA-N
MW204.36 g/mol
LogP2.78
Rot. Bonds4

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

2-[2-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane (PubChem CID 176603977) has the molecular formula C9H16OS2 and a molecular weight of 204.36 g/mol. Its IUPAC name is 2-[2-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane.

Molecular Properties

Compound Name2-[2-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane
PubChem CID176603977
Molecular FormulaC9H16OS2
Molecular Weight204.36 g/mol
Exact Mass204.06
IUPAC Name2-[2-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane
SMILESC/C=C/OCCC1CSCCS1
InChIInChI=1S/C9H16OS2/c1-2-4-10-5-3-9-8-11-6-7-12-9/h2,4,9H,3,5-8H2,1H3/b4-2+
InChIKeyNOILLJAQBFHVKS-DUXPYHPUSA-N
XLogP2.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.36
LogP ≤ 52.78
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

2,5-Dibutylthio-2,3-dihydro-4h-pyran
CID 15211176
2-tert-butylsulfanyl-3,4-dihydro-2H-pyran
CID 14112549
O-(3-propylsulfanylprop-1-enyl) ethanethioate
CID 91206860
2-Methylsulfanyl-1-prop-1-enoxypentane
CID 140029839
1-[2-[2-[2-(2-Prop-1-enoxyethylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethoxy]prop-1-ene
CID 149955069
2-methyl-2-[[(E)-prop-1-enoxy]methyl]-1,4-dithiane
CID 176602937
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]thiane
CID 176603141
2-[2-(2-Methylprop-1-enoxy)ethyl]-1,4-dithiane
CID 176603271
2-Methyl-2-(2-methylprop-1-enoxymethyl)-1,4-dithiane
CID 176603286

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane?
The IUPAC name of 2-[2-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane (CID 176603977) is 2-[2-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane.
What is the SMILES notation for 2-[2-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane?
The canonical SMILES for 2-[2-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane is C/C=C/OCCC1CSCCS1.
What is the InChIKey of 2-[2-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane?
The InChIKey is NOILLJAQBFHVKS-DUXPYHPUSA-N. The full InChI is InChI=1S/C9H16OS2/c1-2-4-10-5-3-9-8-11-6-7-12-9/h2,4,9H,3,5-8H2,1H3/b4-2+.
What are the key properties of 2-[2-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane?
2-[2-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane has a molecular weight of 204.36 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane is sourced from PubChem (CID 176603977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).