3-ethoxy-1-methylsulfanylheptan-4-one

C10H20O2S — CID 83226225

IUPAC3-ethoxy-1-methylsulfanylheptan-4-one
SMILESCCCC(=O)C(CCSC)OCC
InChIInChI=1S/C10H20O2S/c1-4-6-9(11)10(12-5-2)7-8-13-3/h10H,4-8H2,1-3H3
InChIKeyRNBUHXHPMKIUBY-UHFFFAOYSA-N
MW204.33 g/mol
LogP2.51
Rot. Bonds8

About 3-ethoxy-1-methylsulfanylheptan-4-one

3-ethoxy-1-methylsulfanylheptan-4-one (PubChem CID 83226225) has the molecular formula C10H20O2S and a molecular weight of 204.33 g/mol. Its IUPAC name is 3-ethoxy-1-methylsulfanylheptan-4-one.

Molecular Properties

Compound Name3-ethoxy-1-methylsulfanylheptan-4-one
PubChem CID83226225
Molecular FormulaC10H20O2S
Molecular Weight204.33 g/mol
Exact Mass204.12
IUPAC Name3-ethoxy-1-methylsulfanylheptan-4-one
SMILESCCCC(=O)C(CCSC)OCC
InChIInChI=1S/C10H20O2S/c1-4-6-9(11)10(12-5-2)7-8-13-3/h10H,4-8H2,1-3H3
InChIKeyRNBUHXHPMKIUBY-UHFFFAOYSA-N
XLogP2.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.33
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-ethoxy-3-methylsulfanylpropan-1-ol
CID 143477996
4-ethoxydodec-11-en-5-one
CID 107008392
4-ethoxyoctan-3-one
CID 83226323
6-ethoxy-1,1,1-trifluorononan-5-one
CID 116707742
(2S)-2-amino-1-ethoxy-4-methylsulfanylbutan-1-ol
CID 163198901
1-methylsulfanyl-2-(methylsulfanylmethyl)hexan-3-one
CID 91315702
4-methylsulfanyl-2-octadecanoyloxybutanoic acid
CID 155640314
2-(2-hydroxyethoxy)-4-methylsulfanylbutanoic acid
CID 83224720
2-aminooxy-4-methylsulfanylbutanoic acid
CID 548373
5-methoxynonan-4-one
CID 83225262
ethyl 2-cyano-4-methylsulfanylbutanoate
CID 14585617
1-cyclopropyl-3-ethoxyhexan-2-one
CID 116707889

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1-methylsulfanylheptan-4-one?
The IUPAC name of 3-ethoxy-1-methylsulfanylheptan-4-one (CID 83226225) is 3-ethoxy-1-methylsulfanylheptan-4-one.
What is the SMILES notation for 3-ethoxy-1-methylsulfanylheptan-4-one?
The canonical SMILES for 3-ethoxy-1-methylsulfanylheptan-4-one is CCCC(=O)C(CCSC)OCC.
What is the InChIKey of 3-ethoxy-1-methylsulfanylheptan-4-one?
The InChIKey is RNBUHXHPMKIUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2S/c1-4-6-9(11)10(12-5-2)7-8-13-3/h10H,4-8H2,1-3H3.
What are the key properties of 3-ethoxy-1-methylsulfanylheptan-4-one?
3-ethoxy-1-methylsulfanylheptan-4-one has a molecular weight of 204.33 g/mol, XLogP of 2.51, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1-methylsulfanylheptan-4-one is sourced from PubChem (CID 83226225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).