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

C14H26OS — CID 176604003

IUPAC3-ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiane
SMILESCCC1(CCCOC=C(C)C)CCCSC1
InChIInChI=1S/C14H26OS/c1-4-14(8-6-10-16-12-14)7-5-9-15-11-13(2)3/h11H,4-10,12H2,1-3H3
InChIKeyMETPPYUQYBSKPY-UHFFFAOYSA-N
MW242.43 g/mol
LogP4.63
Rot. Bonds6

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

3-ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiane (PubChem CID 176604003) has the molecular formula C14H26OS and a molecular weight of 242.43 g/mol. Its IUPAC name is 3-ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiane.

Molecular Properties

Compound Name3-ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiane
PubChem CID176604003
Molecular FormulaC14H26OS
Molecular Weight242.43 g/mol
Exact Mass242.17
IUPAC Name3-ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiane
SMILESCCC1(CCCOC=C(C)C)CCCSC1
InChIInChI=1S/C14H26OS/c1-4-14(8-6-10-16-12-14)7-5-9-15-11-13(2)3/h11H,4-10,12H2,1-3H3
InChIKeyMETPPYUQYBSKPY-UHFFFAOYSA-N
XLogP4.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.43
LogP ≤ 54.63
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-Methyl-4-[2-(2-methylprop-1-enoxy)ethyl]thiane
CID 176602960
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-[2-(2-Methylprop-1-enoxy)ethyl]thiepane
CID 176603106
4-[3-(Cyclopentylidenemethoxy)propyl]-4-ethylthiane
CID 176603158
3-Methyl-3-(2-methylprop-1-enoxymethyl)thiepane
CID 176603168
2-[3-(2-Methylprop-1-enoxy)propyl]thiane
CID 176603200
3-[2-(2-Methylprop-1-enoxy)ethyl]thiane
CID 176603227
3-Ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiolane
CID 176603250
3-[3-(Cyclopentylidenemethoxy)propyl]-3-ethylthiane
CID 176603254

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiane?
The IUPAC name of 3-ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiane (CID 176604003) is 3-ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiane.
What is the SMILES notation for 3-ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiane?
The canonical SMILES for 3-ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiane is CCC1(CCCOC=C(C)C)CCCSC1.
What is the InChIKey of 3-ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiane?
The InChIKey is METPPYUQYBSKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26OS/c1-4-14(8-6-10-16-12-14)7-5-9-15-11-13(2)3/h11H,4-10,12H2,1-3H3.
What are the key properties of 3-ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiane?
3-ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiane has a molecular weight of 242.43 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiane is sourced from PubChem (CID 176604003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).