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

C13H24O2S — CID 176603989

IUPAC2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiane 1-oxide
SMILESC/C=C/OCCCC1(CC)CCCCS1=O
InChIInChI=1S/C13H24O2S/c1-3-10-15-11-7-9-13(4-2)8-5-6-12-16(13)14/h3,10H,4-9,11-12H2,1-2H3/b10-3+
InChIKeyAOIKZPUROXZATO-XCVCLJGOSA-N
MW244.40 g/mol
LogP3.40
Rot. Bonds6

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

2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiane 1-oxide (PubChem CID 176603989) has the molecular formula C13H24O2S and a molecular weight of 244.40 g/mol. Its IUPAC name is 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiane 1-oxide.

Molecular Properties

Compound Name2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiane 1-oxide
PubChem CID176603989
Molecular FormulaC13H24O2S
Molecular Weight244.40 g/mol
Exact Mass244.15
IUPAC Name2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiane 1-oxide
SMILESC/C=C/OCCCC1(CC)CCCCS1=O
InChIInChI=1S/C13H24O2S/c1-3-10-15-11-7-9-13(4-2)8-5-6-12-16(13)14/h3,10H,4-9,11-12H2,1-2H3/b10-3+
InChIKeyAOIKZPUROXZATO-XCVCLJGOSA-N
XLogP3.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.40
LogP ≤ 53.40
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]thiane 1,1-dioxide
CID 176602912
2-Methyl-2-[2-(2-methylprop-1-enoxy)ethyl]thiepane 1-oxide
CID 176602985
2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiocane 1,1-dioxide
CID 176602991
2-Methyl-2-(2-methylprop-1-enoxymethyl)thiane 1-oxide
CID 176602999
2-Methyl-2-[2-(2-methylprop-1-enoxy)ethyl]thiane 1-oxide
CID 176603004
4-Ethyl-4-[3-(2-methylprop-1-enoxy)propyl]thiane 1-oxide
CID 176603005
3-[2-(2-Methylprop-1-enoxy)ethyl]thiane 1-oxide
CID 176603043
3-[3-[(E)-prop-1-enoxy]propyl]thiane 1,1-dioxide
CID 176603078
2-(2-Ethenoxyethyl)-2-methylthiane 1,1-dioxide
CID 176603113
4-[3-[(E)-prop-1-enoxy]propyl]thiane 1,1-dioxide
CID 176603206
3-[3-(2-Methylprop-1-enoxy)propyl]thiepane 1-oxide
CID 176603209
2-[3-[(E)-prop-1-enoxy]propyl]thiane 1-oxide
CID 176603270

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiane 1-oxide?
The IUPAC name of 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiane 1-oxide (CID 176603989) is 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiane 1-oxide.
What is the SMILES notation for 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiane 1-oxide?
The canonical SMILES for 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiane 1-oxide is C/C=C/OCCCC1(CC)CCCCS1=O.
What is the InChIKey of 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiane 1-oxide?
The InChIKey is AOIKZPUROXZATO-XCVCLJGOSA-N. The full InChI is InChI=1S/C13H24O2S/c1-3-10-15-11-7-9-13(4-2)8-5-6-12-16(13)14/h3,10H,4-9,11-12H2,1-2H3/b10-3+.
What are the key properties of 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiane 1-oxide?
2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiane 1-oxide has a molecular weight of 244.40 g/mol, XLogP of 3.40, 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]thiane 1-oxide is sourced from PubChem (CID 176603989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).