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

C11H20OS2 — CID 176604224

IUPAC2-[3-(2-methylprop-1-enoxy)propyl]-1,4-dithiane
SMILESCC(C)=COCCCC1CSCCS1
InChIInChI=1S/C11H20OS2/c1-10(2)8-12-5-3-4-11-9-13-6-7-14-11/h8,11H,3-7,9H2,1-2H3
InChIKeyBZNLDMCWXHNLQM-UHFFFAOYSA-N
MW232.41 g/mol
LogP3.56
Rot. Bonds5

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

2-[3-(2-methylprop-1-enoxy)propyl]-1,4-dithiane (PubChem CID 176604224) has the molecular formula C11H20OS2 and a molecular weight of 232.41 g/mol. Its IUPAC name is 2-[3-(2-methylprop-1-enoxy)propyl]-1,4-dithiane.

Molecular Properties

Compound Name2-[3-(2-methylprop-1-enoxy)propyl]-1,4-dithiane
PubChem CID176604224
Molecular FormulaC11H20OS2
Molecular Weight232.41 g/mol
Exact Mass232.10
IUPAC Name2-[3-(2-methylprop-1-enoxy)propyl]-1,4-dithiane
SMILESCC(C)=COCCCC1CSCCS1
InChIInChI=1S/C11H20OS2/c1-10(2)8-12-5-3-4-11-9-13-6-7-14-11/h8,11H,3-7,9H2,1-2H3
InChIKeyBZNLDMCWXHNLQM-UHFFFAOYSA-N
XLogP3.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.41
LogP ≤ 53.56
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-(2-Methylprop-2-enylsulfanyl)oxane
CID 164745338
2-methyl-2-[[(E)-prop-1-enoxy]methyl]-1,4-dithiane
CID 176602937
4-(2-Methylprop-1-enoxymethyl)thiane
CID 176602946
4-Methyl-4-[2-(2-methylprop-1-enoxy)ethyl]thiane
CID 176602960
4-Ethyl-4-(2-methylprop-1-enoxymethyl)thiane
CID 176603000
4-[2-(2-Methylprop-1-enoxy)ethyl]thiane
CID 176603065
2-[3-(2-Methylprop-1-enoxy)propyl]thiane
CID 176603200
2-[3-(2-Methylprop-1-enoxy)propyl]-1,4-dithiane 1,4-dioxide
CID 176603223
2-[2-(2-Methylprop-1-enoxy)ethyl]-1,4-dithiane
CID 176603271
2-[3-(2-Methylprop-1-enoxy)propyl]thiirane
CID 176603285
2-Methyl-2-(2-methylprop-1-enoxymethyl)-1,4-dithiane
CID 176603286
3-Methyl-3-(2-methylprop-1-enoxymethyl)thiane
CID 176603304

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methylprop-1-enoxy)propyl]-1,4-dithiane?
The IUPAC name of 2-[3-(2-methylprop-1-enoxy)propyl]-1,4-dithiane (CID 176604224) is 2-[3-(2-methylprop-1-enoxy)propyl]-1,4-dithiane.
What is the SMILES notation for 2-[3-(2-methylprop-1-enoxy)propyl]-1,4-dithiane?
The canonical SMILES for 2-[3-(2-methylprop-1-enoxy)propyl]-1,4-dithiane is CC(C)=COCCCC1CSCCS1.
What is the InChIKey of 2-[3-(2-methylprop-1-enoxy)propyl]-1,4-dithiane?
The InChIKey is BZNLDMCWXHNLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20OS2/c1-10(2)8-12-5-3-4-11-9-13-6-7-14-11/h8,11H,3-7,9H2,1-2H3.
What are the key properties of 2-[3-(2-methylprop-1-enoxy)propyl]-1,4-dithiane?
2-[3-(2-methylprop-1-enoxy)propyl]-1,4-dithiane has a molecular weight of 232.41 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methylprop-1-enoxy)propyl]-1,4-dithiane is sourced from PubChem (CID 176604224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).