4-(3-ethenoxypropyl)-4-ethylthiane 1,1-dioxide

C12H22O3S — CID 176604654

IUPAC4-(3-ethenoxypropyl)-4-ethylthiane 1,1-dioxide
SMILESC=COCCCC1(CC)CCS(=O)(=O)CC1
InChIInChI=1S/C12H22O3S/c1-3-12(6-5-9-15-4-2)7-10-16(13,14)11-8-12/h4H,2-3,5-11H2,1H3
InChIKeyCODCMBOVMLNHOX-UHFFFAOYSA-N
MW246.37 g/mol
LogP2.53
Rot. Bonds6

About 4-(3-ethenoxypropyl)-4-ethylthiane 1,1-dioxide

4-(3-ethenoxypropyl)-4-ethylthiane 1,1-dioxide (PubChem CID 176604654) has the molecular formula C12H22O3S and a molecular weight of 246.37 g/mol. Its IUPAC name is 4-(3-ethenoxypropyl)-4-ethylthiane 1,1-dioxide.

Molecular Properties

Compound Name4-(3-ethenoxypropyl)-4-ethylthiane 1,1-dioxide
PubChem CID176604654
Molecular FormulaC12H22O3S
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC Name4-(3-ethenoxypropyl)-4-ethylthiane 1,1-dioxide
SMILESC=COCCCC1(CC)CCS(=O)(=O)CC1
InChIInChI=1S/C12H22O3S/c1-3-12(6-5-9-15-4-2)7-10-16(13,14)11-8-12/h4H,2-3,5-11H2,1H3
InChIKeyCODCMBOVMLNHOX-UHFFFAOYSA-N
XLogP2.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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
4-Ethyl-4-[3-(2-methylprop-1-enoxy)propyl]thiane 1-oxide
CID 176603005
2-(2-Ethenoxyethyl)-2-methylthiane 1,1-dioxide
CID 176603113
3-[2-(2-Methylprop-1-enoxy)ethyl]thiane 1,1-dioxide
CID 176603119
4-[3-[(E)-prop-1-enoxy]propyl]thiane 1,1-dioxide
CID 176603206
3-(Ethenoxymethyl)-3-ethylthiepane 1-oxide
CID 176603212
3-Ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiane 1,1-dioxide
CID 176603293
3-(Ethenoxymethyl)-3-ethylthiane
CID 176603344
2-ethyl-2-[[(E)-prop-1-enoxy]methyl]thiane 1,1-dioxide
CID 176603372
3-(3-Ethenoxypropyl)thiane 1,1-dioxide
CID 176603407
4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]thiane 1,1-dioxide
CID 176603454
2-(Ethenoxymethyl)-2-ethylthiane 1-oxide
CID 176603484

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethenoxypropyl)-4-ethylthiane 1,1-dioxide?
The IUPAC name of 4-(3-ethenoxypropyl)-4-ethylthiane 1,1-dioxide (CID 176604654) is 4-(3-ethenoxypropyl)-4-ethylthiane 1,1-dioxide.
What is the SMILES notation for 4-(3-ethenoxypropyl)-4-ethylthiane 1,1-dioxide?
The canonical SMILES for 4-(3-ethenoxypropyl)-4-ethylthiane 1,1-dioxide is C=COCCCC1(CC)CCS(=O)(=O)CC1.
What is the InChIKey of 4-(3-ethenoxypropyl)-4-ethylthiane 1,1-dioxide?
The InChIKey is CODCMBOVMLNHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3S/c1-3-12(6-5-9-15-4-2)7-10-16(13,14)11-8-12/h4H,2-3,5-11H2,1H3.
What are the key properties of 4-(3-ethenoxypropyl)-4-ethylthiane 1,1-dioxide?
4-(3-ethenoxypropyl)-4-ethylthiane 1,1-dioxide has a molecular weight of 246.37 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethenoxypropyl)-4-ethylthiane 1,1-dioxide is sourced from PubChem (CID 176604654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).