4-ethyl-4-[3-(2-methylprop-1-enoxy)propyl]thiane 1-oxide

C14H26O2S — CID 176603005

IUPAC4-ethyl-4-[3-(2-methylprop-1-enoxy)propyl]thiane 1-oxide
SMILESCCC1(CCCOC=C(C)C)CCS(=O)CC1
InChIInChI=1S/C14H26O2S/c1-4-14(7-10-17(15)11-8-14)6-5-9-16-12-13(2)3/h12H,4-11H2,1-3H3
InChIKeyZJFMBULOGVWDAC-UHFFFAOYSA-N
MW258.43 g/mol
LogP3.65
Rot. Bonds6

About 4-ethyl-4-[3-(2-methylprop-1-enoxy)propyl]thiane 1-oxide

4-ethyl-4-[3-(2-methylprop-1-enoxy)propyl]thiane 1-oxide (PubChem CID 176603005) has the molecular formula C14H26O2S and a molecular weight of 258.43 g/mol. Its IUPAC name is 4-ethyl-4-[3-(2-methylprop-1-enoxy)propyl]thiane 1-oxide.

Molecular Properties

Compound Name4-ethyl-4-[3-(2-methylprop-1-enoxy)propyl]thiane 1-oxide
PubChem CID176603005
Molecular FormulaC14H26O2S
Molecular Weight258.43 g/mol
Exact Mass258.17
IUPAC Name4-ethyl-4-[3-(2-methylprop-1-enoxy)propyl]thiane 1-oxide
SMILESCCC1(CCCOC=C(C)C)CCS(=O)CC1
InChIInChI=1S/C14H26O2S/c1-4-14(7-10-17(15)11-8-14)6-5-9-16-12-13(2)3/h12H,4-11H2,1-3H3
InChIKeyZJFMBULOGVWDAC-UHFFFAOYSA-N
XLogP3.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.43
LogP ≤ 53.65
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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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-4-[3-(2-methylprop-1-enoxy)propyl]thiane 1-oxide?
The IUPAC name of 4-ethyl-4-[3-(2-methylprop-1-enoxy)propyl]thiane 1-oxide (CID 176603005) is 4-ethyl-4-[3-(2-methylprop-1-enoxy)propyl]thiane 1-oxide.
What is the SMILES notation for 4-ethyl-4-[3-(2-methylprop-1-enoxy)propyl]thiane 1-oxide?
The canonical SMILES for 4-ethyl-4-[3-(2-methylprop-1-enoxy)propyl]thiane 1-oxide is CCC1(CCCOC=C(C)C)CCS(=O)CC1.
What is the InChIKey of 4-ethyl-4-[3-(2-methylprop-1-enoxy)propyl]thiane 1-oxide?
The InChIKey is ZJFMBULOGVWDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2S/c1-4-14(7-10-17(15)11-8-14)6-5-9-16-12-13(2)3/h12H,4-11H2,1-3H3.
What are the key properties of 4-ethyl-4-[3-(2-methylprop-1-enoxy)propyl]thiane 1-oxide?
4-ethyl-4-[3-(2-methylprop-1-enoxy)propyl]thiane 1-oxide has a molecular weight of 258.43 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-4-[3-(2-methylprop-1-enoxy)propyl]thiane 1-oxide is sourced from PubChem (CID 176603005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).