2-(2-methylprop-1-enoxymethyl)-1,4-dithiane

C9H16OS2 — CID 176603370

IUPAC2-(2-methylprop-1-enoxymethyl)-1,4-dithiane
SMILESCC(C)=COCC1CSCCS1
InChIInChI=1S/C9H16OS2/c1-8(2)5-10-6-9-7-11-3-4-12-9/h5,9H,3-4,6-7H2,1-2H3
InChIKeyCPSOWCSHTNYNIX-UHFFFAOYSA-N
MW204.36 g/mol
LogP2.78
Rot. Bonds3

About 2-(2-methylprop-1-enoxymethyl)-1,4-dithiane

2-(2-methylprop-1-enoxymethyl)-1,4-dithiane (PubChem CID 176603370) has the molecular formula C9H16OS2 and a molecular weight of 204.36 g/mol. Its IUPAC name is 2-(2-methylprop-1-enoxymethyl)-1,4-dithiane.

Molecular Properties

Compound Name2-(2-methylprop-1-enoxymethyl)-1,4-dithiane
PubChem CID176603370
Molecular FormulaC9H16OS2
Molecular Weight204.36 g/mol
Exact Mass204.06
IUPAC Name2-(2-methylprop-1-enoxymethyl)-1,4-dithiane
SMILESCC(C)=COCC1CSCCS1
InChIInChI=1S/C9H16OS2/c1-8(2)5-10-6-9-7-11-3-4-12-9/h5,9H,3-4,6-7H2,1-2H3
InChIKeyCPSOWCSHTNYNIX-UHFFFAOYSA-N
XLogP2.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-1-enoxymethyl)-1,4-dithiane?
The IUPAC name of 2-(2-methylprop-1-enoxymethyl)-1,4-dithiane (CID 176603370) is 2-(2-methylprop-1-enoxymethyl)-1,4-dithiane.
What is the SMILES notation for 2-(2-methylprop-1-enoxymethyl)-1,4-dithiane?
The canonical SMILES for 2-(2-methylprop-1-enoxymethyl)-1,4-dithiane is CC(C)=COCC1CSCCS1.
What is the InChIKey of 2-(2-methylprop-1-enoxymethyl)-1,4-dithiane?
The InChIKey is CPSOWCSHTNYNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS2/c1-8(2)5-10-6-9-7-11-3-4-12-9/h5,9H,3-4,6-7H2,1-2H3.
What are the key properties of 2-(2-methylprop-1-enoxymethyl)-1,4-dithiane?
2-(2-methylprop-1-enoxymethyl)-1,4-dithiane has a molecular weight of 204.36 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-1-enoxymethyl)-1,4-dithiane is sourced from PubChem (CID 176603370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).