3-methyl-3-[[(E)-prop-1-enoxy]methyl]thietane

C8H14OS — CID 176604074

IUPAC3-methyl-3-[[(E)-prop-1-enoxy]methyl]thietane
SMILESC/C=C/OCC1(C)CSC1
InChIInChI=1S/C8H14OS/c1-3-4-9-5-8(2)6-10-7-8/h3-4H,5-7H2,1-2H3/b4-3+
InChIKeySJTKQDTZVDNITC-ONEGZZNKSA-N
MW158.27 g/mol
LogP2.29
Rot. Bonds3

About 3-methyl-3-[[(E)-prop-1-enoxy]methyl]thietane

3-methyl-3-[[(E)-prop-1-enoxy]methyl]thietane (PubChem CID 176604074) has the molecular formula C8H14OS and a molecular weight of 158.27 g/mol. Its IUPAC name is 3-methyl-3-[[(E)-prop-1-enoxy]methyl]thietane.

Molecular Properties

Compound Name3-methyl-3-[[(E)-prop-1-enoxy]methyl]thietane
PubChem CID176604074
Molecular FormulaC8H14OS
Molecular Weight158.27 g/mol
Exact Mass158.08
IUPAC Name3-methyl-3-[[(E)-prop-1-enoxy]methyl]thietane
SMILESC/C=C/OCC1(C)CSC1
InChIInChI=1S/C8H14OS/c1-3-4-9-5-8(2)6-10-7-8/h3-4H,5-7H2,1-2H3/b4-3+
InChIKeySJTKQDTZVDNITC-ONEGZZNKSA-N
XLogP2.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.27
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

3-methyl-3-[[(E)-prop-1-enoxy]methyl]thietane 1-oxide
CID 176603228
3-methyl-3-[[(E)-prop-1-enoxy]methyl]thietane 1,1-dioxide
CID 176603577
3-ethyl-3-[[(E)-prop-1-enoxy]methyl]thietane
CID 176603642
3-[1-[(E)-prop-1-enoxy]ethyl]thietane
CID 176603647
3-[2-[(E)-prop-1-enoxy]ethyl]thietane
CID 176604223
3-Methyl-3-(2-methylprop-1-enoxymethyl)thietane
CID 176604408
3-[[(E)-prop-1-enoxy]methyl]thietane
CID 176604531
3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]thietane
CID 176604760
3-(2-Methylprop-1-enoxymethyl)thietane
CID 176605012
3-(Ethenoxymethyl)-3-methylthietane
CID 176605149

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[[(E)-prop-1-enoxy]methyl]thietane?
The IUPAC name of 3-methyl-3-[[(E)-prop-1-enoxy]methyl]thietane (CID 176604074) is 3-methyl-3-[[(E)-prop-1-enoxy]methyl]thietane.
What is the SMILES notation for 3-methyl-3-[[(E)-prop-1-enoxy]methyl]thietane?
The canonical SMILES for 3-methyl-3-[[(E)-prop-1-enoxy]methyl]thietane is C/C=C/OCC1(C)CSC1.
What is the InChIKey of 3-methyl-3-[[(E)-prop-1-enoxy]methyl]thietane?
The InChIKey is SJTKQDTZVDNITC-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H14OS/c1-3-4-9-5-8(2)6-10-7-8/h3-4H,5-7H2,1-2H3/b4-3+.
What are the key properties of 3-methyl-3-[[(E)-prop-1-enoxy]methyl]thietane?
3-methyl-3-[[(E)-prop-1-enoxy]methyl]thietane has a molecular weight of 158.27 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[[(E)-prop-1-enoxy]methyl]thietane is sourced from PubChem (CID 176604074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).