3-[2-(2-methylprop-1-enoxy)ethyl]thiane

C11H20OS — CID 176603227

IUPAC3-[2-(2-methylprop-1-enoxy)ethyl]thiane
SMILESCC(C)=COCCC1CCCSC1
InChIInChI=1S/C11H20OS/c1-10(2)8-12-6-5-11-4-3-7-13-9-11/h8,11H,3-7,9H2,1-2H3
InChIKeyLWZQIXQTTAJDNA-UHFFFAOYSA-N
MW200.35 g/mol
LogP3.46
Rot. Bonds4

About 3-[2-(2-methylprop-1-enoxy)ethyl]thiane

3-[2-(2-methylprop-1-enoxy)ethyl]thiane (PubChem CID 176603227) has the molecular formula C11H20OS and a molecular weight of 200.35 g/mol. Its IUPAC name is 3-[2-(2-methylprop-1-enoxy)ethyl]thiane.

Molecular Properties

Compound Name3-[2-(2-methylprop-1-enoxy)ethyl]thiane
PubChem CID176603227
Molecular FormulaC11H20OS
Molecular Weight200.35 g/mol
Exact Mass200.12
IUPAC Name3-[2-(2-methylprop-1-enoxy)ethyl]thiane
SMILESCC(C)=COCCC1CCCSC1
InChIInChI=1S/C11H20OS/c1-10(2)8-12-6-5-11-4-3-7-13-9-11/h8,11H,3-7,9H2,1-2H3
InChIKeyLWZQIXQTTAJDNA-UHFFFAOYSA-N
XLogP3.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.35
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

3-Methyl-3-[2-(2-methylprop-1-enoxy)ethyl]thiane
CID 176602919
4-(2-Methylprop-1-enoxymethyl)thiane
CID 176602946
4-Methyl-4-[2-(2-methylprop-1-enoxy)ethyl]thiane
CID 176602960
2-Methyl-2-(2-methylprop-1-enoxymethyl)thiane 1-oxide
CID 176602999
4-Ethyl-4-(2-methylprop-1-enoxymethyl)thiane
CID 176603000
2-Methyl-2-[2-(2-methylprop-1-enoxy)ethyl]thiane 1-oxide
CID 176603004
4-Ethyl-4-[3-(2-methylprop-1-enoxy)propyl]thiane 1-oxide
CID 176603005
3-[[(E)-prop-1-enoxy]methyl]thiane
CID 176603022
3-[2-(2-Methylprop-1-enoxy)ethyl]thiane 1-oxide
CID 176603043
4-[2-(2-Methylprop-1-enoxy)ethyl]thiane
CID 176603065
2-Ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiirane
CID 176603066
3-[2-(2-Methylprop-1-enoxy)ethyl]thiepane
CID 176603106

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methylprop-1-enoxy)ethyl]thiane?
The IUPAC name of 3-[2-(2-methylprop-1-enoxy)ethyl]thiane (CID 176603227) is 3-[2-(2-methylprop-1-enoxy)ethyl]thiane.
What is the SMILES notation for 3-[2-(2-methylprop-1-enoxy)ethyl]thiane?
The canonical SMILES for 3-[2-(2-methylprop-1-enoxy)ethyl]thiane is CC(C)=COCCC1CCCSC1.
What is the InChIKey of 3-[2-(2-methylprop-1-enoxy)ethyl]thiane?
The InChIKey is LWZQIXQTTAJDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20OS/c1-10(2)8-12-6-5-11-4-3-7-13-9-11/h8,11H,3-7,9H2,1-2H3.
What are the key properties of 3-[2-(2-methylprop-1-enoxy)ethyl]thiane?
3-[2-(2-methylprop-1-enoxy)ethyl]thiane has a molecular weight of 200.35 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methylprop-1-enoxy)ethyl]thiane is sourced from PubChem (CID 176603227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).