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

C12H22OS — CID 176603683

IUPAC3-[3-(2-methylprop-1-enoxy)propyl]thiane
SMILESCC(C)=COCCCC1CCCSC1
InChIInChI=1S/C12H22OS/c1-11(2)9-13-7-3-5-12-6-4-8-14-10-12/h9,12H,3-8,10H2,1-2H3
InChIKeyUAHFTIJVJRKPAM-UHFFFAOYSA-N
MW214.37 g/mol
LogP3.85
Rot. Bonds5

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

3-[3-(2-methylprop-1-enoxy)propyl]thiane (PubChem CID 176603683) has the molecular formula C12H22OS and a molecular weight of 214.37 g/mol. Its IUPAC name is 3-[3-(2-methylprop-1-enoxy)propyl]thiane.

Molecular Properties

Compound Name3-[3-(2-methylprop-1-enoxy)propyl]thiane
PubChem CID176603683
Molecular FormulaC12H22OS
Molecular Weight214.37 g/mol
Exact Mass214.14
IUPAC Name3-[3-(2-methylprop-1-enoxy)propyl]thiane
SMILESCC(C)=COCCCC1CCCSC1
InChIInChI=1S/C12H22OS/c1-11(2)9-13-7-3-5-12-6-4-8-14-10-12/h9,12H,3-8,10H2,1-2H3
InChIKeyUAHFTIJVJRKPAM-UHFFFAOYSA-N
XLogP3.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.37
LogP ≤ 53.85
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
2-(2-Methylprop-1-enoxymethyl)-7-thiabicyclo[2.2.1]heptane
CID 176602983
2-Methyl-2-[2-(2-methylprop-1-enoxy)ethyl]thiane 1-oxide
CID 176603004
3-[2-(2-Methylprop-1-enoxy)ethyl]thiane 1-oxide
CID 176603043
4-[2-(2-Methylprop-1-enoxy)ethyl]thiane
CID 176603065
3-[2-(2-Methylprop-1-enoxy)ethyl]thiepane
CID 176603106
2-(Ethenoxymethyl)-2-ethylthiane
CID 176603135
2-[3-(2-Methylprop-1-enoxy)propyl]thiane
CID 176603200
3-[2-(2-Methylprop-1-enoxy)ethyl]thiane
CID 176603227
3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thiane
CID 176603358
2-Ethyl-2-(2-methylprop-1-enoxymethyl)thiocane
CID 176603412

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-methylprop-1-enoxy)propyl]thiane?
The IUPAC name of 3-[3-(2-methylprop-1-enoxy)propyl]thiane (CID 176603683) is 3-[3-(2-methylprop-1-enoxy)propyl]thiane.
What is the SMILES notation for 3-[3-(2-methylprop-1-enoxy)propyl]thiane?
The canonical SMILES for 3-[3-(2-methylprop-1-enoxy)propyl]thiane is CC(C)=COCCCC1CCCSC1.
What is the InChIKey of 3-[3-(2-methylprop-1-enoxy)propyl]thiane?
The InChIKey is UAHFTIJVJRKPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22OS/c1-11(2)9-13-7-3-5-12-6-4-8-14-10-12/h9,12H,3-8,10H2,1-2H3.
What are the key properties of 3-[3-(2-methylprop-1-enoxy)propyl]thiane?
3-[3-(2-methylprop-1-enoxy)propyl]thiane has a molecular weight of 214.37 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-methylprop-1-enoxy)propyl]thiane is sourced from PubChem (CID 176603683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).