2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiirane

C10H18OS — CID 176605333

IUPAC2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiirane
SMILESC/C=C/OCCCC1(CC)CS1
InChIInChI=1S/C10H18OS/c1-3-7-11-8-5-6-10(4-2)9-12-10/h3,7H,4-6,8-9H2,1-2H3/b7-3+
InChIKeyUXFGRUJXRUDOEW-XVNBXDOJSA-N
MW186.32 g/mol
LogP3.21
Rot. Bonds6

About 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiirane

2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiirane (PubChem CID 176605333) has the molecular formula C10H18OS and a molecular weight of 186.32 g/mol. Its IUPAC name is 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiirane.

Molecular Properties

Compound Name2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiirane
PubChem CID176605333
Molecular FormulaC10H18OS
Molecular Weight186.32 g/mol
Exact Mass186.11
IUPAC Name2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiirane
SMILESC/C=C/OCCCC1(CC)CS1
InChIInChI=1S/C10H18OS/c1-3-7-11-8-5-6-10(4-2)9-12-10/h3,7H,4-6,8-9H2,1-2H3/b7-3+
InChIKeyUXFGRUJXRUDOEW-XVNBXDOJSA-N
XLogP3.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 53.21
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thiolane
CID 176602987
2-Ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiirane
CID 176603066
2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiirane 1,1-dioxide
CID 176603319
2-methyl-2-[2-[(E)-prop-1-enoxy]ethyl]thiane
CID 176603503
2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiolane
CID 176603535
2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiane
CID 176603601
3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thietane
CID 176603937
2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]-1,4-dithiane
CID 176604157
3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]thiane
CID 176604345
4-[3-[(E)-prop-1-enoxy]propyl]thiane
CID 176604730
2-Ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiirane 1-oxide
CID 176604854
2-ethyl-2-[[(E)-prop-1-enoxy]methyl]thiane
CID 176604866

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiirane?
The IUPAC name of 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiirane (CID 176605333) is 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiirane.
What is the SMILES notation for 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiirane?
The canonical SMILES for 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiirane is C/C=C/OCCCC1(CC)CS1.
What is the InChIKey of 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiirane?
The InChIKey is UXFGRUJXRUDOEW-XVNBXDOJSA-N. The full InChI is InChI=1S/C10H18OS/c1-3-7-11-8-5-6-10(4-2)9-12-10/h3,7H,4-6,8-9H2,1-2H3/b7-3+.
What are the key properties of 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiirane?
2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiirane has a molecular weight of 186.32 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiirane is sourced from PubChem (CID 176605333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).