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

C7H12O3S — CID 176604678

IUPAC3-[[(E)-prop-1-enoxy]methyl]thietane 1,1-dioxide
SMILESC/C=C/OCC1CS(=O)(=O)C1
InChIInChI=1S/C7H12O3S/c1-2-3-10-4-7-5-11(8,9)6-7/h2-3,7H,4-6H2,1H3/b3-2+
InChIKeyDPGYJSHDCKBKEA-NSCUHMNNSA-N
MW176.24 g/mol
LogP0.58
Rot. Bonds3

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

3-[[(E)-prop-1-enoxy]methyl]thietane 1,1-dioxide (PubChem CID 176604678) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is 3-[[(E)-prop-1-enoxy]methyl]thietane 1,1-dioxide.

Molecular Properties

Compound Name3-[[(E)-prop-1-enoxy]methyl]thietane 1,1-dioxide
PubChem CID176604678
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Name3-[[(E)-prop-1-enoxy]methyl]thietane 1,1-dioxide
SMILESC/C=C/OCC1CS(=O)(=O)C1
InChIInChI=1S/C7H12O3S/c1-2-3-10-4-7-5-11(8,9)6-7/h2-3,7H,4-6H2,1H3/b3-2+
InChIKeyDPGYJSHDCKBKEA-NSCUHMNNSA-N
XLogP0.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]thietane 1,1-dioxide
CID 176602929
3-methyl-3-[[(E)-prop-1-enoxy]methyl]thietane 1-oxide
CID 176603228
3-ethyl-3-[[(E)-prop-1-enoxy]methyl]thietane 1,1-dioxide
CID 176603508
3-methyl-3-[[(E)-prop-1-enoxy]methyl]thietane 1,1-dioxide
CID 176603577
2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiirane 1,1-dioxide
CID 176603758
3-[1-[(E)-prop-1-enoxy]ethyl]thietane 1,1-dioxide
CID 176603846
3-(2-Methylprop-1-enoxymethyl)thietane 1,1-dioxide
CID 176603920
3-[3-[(E)-prop-1-enoxy]propyl]thietane 1,1-dioxide
CID 176603964
3-(Ethenoxymethyl)thietane 1,1-dioxide
CID 176604016
3-[2-[(E)-prop-1-enoxy]ethyl]thietane 1,1-dioxide
CID 176604202
3-[[(E)-prop-1-enoxy]methyl]thietane
CID 176604531
3-[[(E)-prop-1-enoxy]methyl]thietane 1-oxide
CID 176604886

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-prop-1-enoxy]methyl]thietane 1,1-dioxide?
The IUPAC name of 3-[[(E)-prop-1-enoxy]methyl]thietane 1,1-dioxide (CID 176604678) is 3-[[(E)-prop-1-enoxy]methyl]thietane 1,1-dioxide.
What is the SMILES notation for 3-[[(E)-prop-1-enoxy]methyl]thietane 1,1-dioxide?
The canonical SMILES for 3-[[(E)-prop-1-enoxy]methyl]thietane 1,1-dioxide is C/C=C/OCC1CS(=O)(=O)C1.
What is the InChIKey of 3-[[(E)-prop-1-enoxy]methyl]thietane 1,1-dioxide?
The InChIKey is DPGYJSHDCKBKEA-NSCUHMNNSA-N. The full InChI is InChI=1S/C7H12O3S/c1-2-3-10-4-7-5-11(8,9)6-7/h2-3,7H,4-6H2,1H3/b3-2+.
What are the key properties of 3-[[(E)-prop-1-enoxy]methyl]thietane 1,1-dioxide?
3-[[(E)-prop-1-enoxy]methyl]thietane 1,1-dioxide has a molecular weight of 176.24 g/mol, XLogP of 0.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-prop-1-enoxy]methyl]thietane 1,1-dioxide is sourced from PubChem (CID 176604678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).