3-ethyl-3-(prop-2-enylsulfanylmethyl)oxetane

C9H16OS — CID 19376852

IUPAC3-ethyl-3-(prop-2-enylsulfanylmethyl)oxetane
SMILESC=CCSCC1(CC)COC1
InChIInChI=1S/C9H16OS/c1-3-5-11-8-9(4-2)6-10-7-9/h3H,1,4-8H2,2H3
InChIKeyYLCDAEZLQGHWKU-UHFFFAOYSA-N
MW172.29 g/mol
LogP2.33
Rot. Bonds5

About 3-ethyl-3-(prop-2-enylsulfanylmethyl)oxetane

3-ethyl-3-(prop-2-enylsulfanylmethyl)oxetane (PubChem CID 19376852) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is 3-ethyl-3-(prop-2-enylsulfanylmethyl)oxetane.

Molecular Properties

Compound Name3-ethyl-3-(prop-2-enylsulfanylmethyl)oxetane
PubChem CID19376852
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Name3-ethyl-3-(prop-2-enylsulfanylmethyl)oxetane
SMILESC=CCSCC1(CC)COC1
InChIInChI=1S/C9H16OS/c1-3-5-11-8-9(4-2)6-10-7-9/h3H,1,4-8H2,2H3
InChIKeyYLCDAEZLQGHWKU-UHFFFAOYSA-N
XLogP2.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.29
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-(prop-2-enylsulfanylmethyl)oxetane?
The IUPAC name of 3-ethyl-3-(prop-2-enylsulfanylmethyl)oxetane (CID 19376852) is 3-ethyl-3-(prop-2-enylsulfanylmethyl)oxetane.
What is the SMILES notation for 3-ethyl-3-(prop-2-enylsulfanylmethyl)oxetane?
The canonical SMILES for 3-ethyl-3-(prop-2-enylsulfanylmethyl)oxetane is C=CCSCC1(CC)COC1.
What is the InChIKey of 3-ethyl-3-(prop-2-enylsulfanylmethyl)oxetane?
The InChIKey is YLCDAEZLQGHWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS/c1-3-5-11-8-9(4-2)6-10-7-9/h3H,1,4-8H2,2H3.
What are the key properties of 3-ethyl-3-(prop-2-enylsulfanylmethyl)oxetane?
3-ethyl-3-(prop-2-enylsulfanylmethyl)oxetane has a molecular weight of 172.29 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-(prop-2-enylsulfanylmethyl)oxetane is sourced from PubChem (CID 19376852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).