3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]thietane

C9H16OS — CID 176604760

IUPAC3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]thietane
SMILESC/C=C/OCCC1(C)CSC1
InChIInChI=1S/C9H16OS/c1-3-5-10-6-4-9(2)7-11-8-9/h3,5H,4,6-8H2,1-2H3/b5-3+
InChIKeyAAIIIOFVFSHGQM-HWKANZROSA-N
MW172.29 g/mol
LogP2.68
Rot. Bonds4

About 3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]thietane

3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]thietane (PubChem CID 176604760) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is 3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]thietane.

Molecular Properties

Compound Name3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]thietane
PubChem CID176604760
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Name3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]thietane
SMILESC/C=C/OCCC1(C)CSC1
InChIInChI=1S/C9H16OS/c1-3-5-10-6-4-9(2)7-11-8-9/h3,5H,4,6-8H2,1-2H3/b5-3+
InChIKeyAAIIIOFVFSHGQM-HWKANZROSA-N
XLogP2.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.29
LogP ≤ 52.68
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-Ethyl-3-allylthiomethyloxetane
CID 19376852
3-Ethyl-3-(prop-2-enoxymethyl)thietane
CID 171836047
3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]thietane 1-oxide
CID 176602917
3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]thietane 1,1-dioxide
CID 176602929
3-ethyl-3-[[(E)-prop-1-enoxy]methyl]thietane 1,1-dioxide
CID 176603508
3-ethyl-3-[[(E)-prop-1-enoxy]methyl]thietane
CID 176603642
3-ethyl-3-[[(E)-prop-1-enoxy]methyl]thietane 1-oxide
CID 176603714
3-[3-[(E)-prop-1-enoxy]propyl]thietane
CID 176603734
3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thietane
CID 176603937
3-methyl-3-[[(E)-prop-1-enoxy]methyl]thietane
CID 176604074
3-(Ethenoxymethyl)-3-ethylthietane
CID 176604120
3-[2-[(E)-prop-1-enoxy]ethyl]thietane
CID 176604223

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]thietane?
The IUPAC name of 3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]thietane (CID 176604760) is 3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]thietane.
What is the SMILES notation for 3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]thietane?
The canonical SMILES for 3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]thietane is C/C=C/OCCC1(C)CSC1.
What is the InChIKey of 3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]thietane?
The InChIKey is AAIIIOFVFSHGQM-HWKANZROSA-N. The full InChI is InChI=1S/C9H16OS/c1-3-5-10-6-4-9(2)7-11-8-9/h3,5H,4,6-8H2,1-2H3/b5-3+.
What are the key properties of 3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]thietane?
3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]thietane has a molecular weight of 172.29 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]thietane is sourced from PubChem (CID 176604760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).