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

C11H20OS — CID 176603937

IUPAC3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thietane
SMILESC/C=C/OCCCC1(CC)CSC1
InChIInChI=1S/C11H20OS/c1-3-7-12-8-5-6-11(4-2)9-13-10-11/h3,7H,4-6,8-10H2,1-2H3/b7-3+
InChIKeyVWVNCMSELAZTBP-XVNBXDOJSA-N
MW200.35 g/mol
LogP3.46
Rot. Bonds6

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

3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thietane (PubChem CID 176603937) has the molecular formula C11H20OS and a molecular weight of 200.35 g/mol. Its IUPAC name is 3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thietane.

Molecular Properties

Compound Name3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thietane
PubChem CID176603937
Molecular FormulaC11H20OS
Molecular Weight200.35 g/mol
Exact Mass200.12
IUPAC Name3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thietane
SMILESC/C=C/OCCCC1(CC)CSC1
InChIInChI=1S/C11H20OS/c1-3-7-12-8-5-6-11(4-2)9-13-10-11/h3,7H,4-6,8-10H2,1-2H3/b7-3+
InChIKeyVWVNCMSELAZTBP-XVNBXDOJSA-N
XLogP3.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.35
LogP ≤ 53.46
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-[3-[(E)-prop-1-enoxy]propyl]thiolane
CID 176602987
3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thiane
CID 176603358
3-ethyl-3-[[(E)-prop-1-enoxy]methyl]thietane
CID 176603642
3-[3-[(E)-prop-1-enoxy]propyl]thietane
CID 176603734
3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thietane 1-oxide
CID 176603939
4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]thiepane
CID 176604270
3-Ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thietane
CID 176604319
3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]thiane
CID 176604345
3-(3-Ethenoxypropyl)-3-ethylthietane
CID 176604554
3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]thietane
CID 176604760
3-Ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thietane 1-oxide
CID 176605006
2-methyl-2-[2-[(E)-prop-1-enoxy]ethyl]thiolane
CID 176605029

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thietane?
The IUPAC name of 3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thietane (CID 176603937) is 3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thietane.
What is the SMILES notation for 3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thietane?
The canonical SMILES for 3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thietane is C/C=C/OCCCC1(CC)CSC1.
What is the InChIKey of 3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thietane?
The InChIKey is VWVNCMSELAZTBP-XVNBXDOJSA-N. The full InChI is InChI=1S/C11H20OS/c1-3-7-12-8-5-6-11(4-2)9-13-10-11/h3,7H,4-6,8-10H2,1-2H3/b7-3+.
What are the key properties of 3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thietane?
3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thietane has a molecular weight of 200.35 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thietane is sourced from PubChem (CID 176603937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).