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

C10H18OS2 — CID 176603286

IUPAC2-methyl-2-(2-methylprop-1-enoxymethyl)-1,4-dithiane
SMILESCC(C)=COCC1(C)CSCCS1
InChIInChI=1S/C10H18OS2/c1-9(2)6-11-7-10(3)8-12-4-5-13-10/h6H,4-5,7-8H2,1-3H3
InChIKeyUPAXRYIMSCRXMQ-UHFFFAOYSA-N
MW218.39 g/mol
LogP3.17
Rot. Bonds3

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

2-methyl-2-(2-methylprop-1-enoxymethyl)-1,4-dithiane (PubChem CID 176603286) has the molecular formula C10H18OS2 and a molecular weight of 218.39 g/mol. Its IUPAC name is 2-methyl-2-(2-methylprop-1-enoxymethyl)-1,4-dithiane.

Molecular Properties

Compound Name2-methyl-2-(2-methylprop-1-enoxymethyl)-1,4-dithiane
PubChem CID176603286
Molecular FormulaC10H18OS2
Molecular Weight218.39 g/mol
Exact Mass218.08
IUPAC Name2-methyl-2-(2-methylprop-1-enoxymethyl)-1,4-dithiane
SMILESCC(C)=COCC1(C)CSCCS1
InChIInChI=1S/C10H18OS2/c1-9(2)6-11-7-10(3)8-12-4-5-13-10/h6H,4-5,7-8H2,1-3H3
InChIKeyUPAXRYIMSCRXMQ-UHFFFAOYSA-N
XLogP3.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(2-methylprop-1-enoxymethyl)-1,4-dithiane?
The IUPAC name of 2-methyl-2-(2-methylprop-1-enoxymethyl)-1,4-dithiane (CID 176603286) is 2-methyl-2-(2-methylprop-1-enoxymethyl)-1,4-dithiane.
What is the SMILES notation for 2-methyl-2-(2-methylprop-1-enoxymethyl)-1,4-dithiane?
The canonical SMILES for 2-methyl-2-(2-methylprop-1-enoxymethyl)-1,4-dithiane is CC(C)=COCC1(C)CSCCS1.
What is the InChIKey of 2-methyl-2-(2-methylprop-1-enoxymethyl)-1,4-dithiane?
The InChIKey is UPAXRYIMSCRXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18OS2/c1-9(2)6-11-7-10(3)8-12-4-5-13-10/h6H,4-5,7-8H2,1-3H3.
What are the key properties of 2-methyl-2-(2-methylprop-1-enoxymethyl)-1,4-dithiane?
2-methyl-2-(2-methylprop-1-enoxymethyl)-1,4-dithiane has a molecular weight of 218.39 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(2-methylprop-1-enoxymethyl)-1,4-dithiane is sourced from PubChem (CID 176603286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).