1-ethylsulfanyl-3-methoxypropan-2-one

C6H12O2S — CID 79577448

IUPAC1-ethylsulfanyl-3-methoxypropan-2-one
SMILESCCSCC(=O)COC
InChIInChI=1S/C6H12O2S/c1-3-9-5-6(7)4-8-2/h3-5H2,1-2H3
InChIKeyDPVZJAAELKCVCQ-UHFFFAOYSA-N
MW148.23 g/mol
LogP0.95
Rot. Bonds5

About 1-ethylsulfanyl-3-methoxypropan-2-one

1-ethylsulfanyl-3-methoxypropan-2-one (PubChem CID 79577448) has the molecular formula C6H12O2S and a molecular weight of 148.23 g/mol. Its IUPAC name is 1-ethylsulfanyl-3-methoxypropan-2-one.

Molecular Properties

Compound Name1-ethylsulfanyl-3-methoxypropan-2-one
PubChem CID79577448
Molecular FormulaC6H12O2S
Molecular Weight148.23 g/mol
Exact Mass148.06
IUPAC Name1-ethylsulfanyl-3-methoxypropan-2-one
SMILESCCSCC(=O)COC
InChIInChI=1S/C6H12O2S/c1-3-9-5-6(7)4-8-2/h3-5H2,1-2H3
InChIKeyDPVZJAAELKCVCQ-UHFFFAOYSA-N
XLogP0.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.23
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfanyl-3-methoxypropan-2-one?
The IUPAC name of 1-ethylsulfanyl-3-methoxypropan-2-one (CID 79577448) is 1-ethylsulfanyl-3-methoxypropan-2-one.
What is the SMILES notation for 1-ethylsulfanyl-3-methoxypropan-2-one?
The canonical SMILES for 1-ethylsulfanyl-3-methoxypropan-2-one is CCSCC(=O)COC.
What is the InChIKey of 1-ethylsulfanyl-3-methoxypropan-2-one?
The InChIKey is DPVZJAAELKCVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2S/c1-3-9-5-6(7)4-8-2/h3-5H2,1-2H3.
What are the key properties of 1-ethylsulfanyl-3-methoxypropan-2-one?
1-ethylsulfanyl-3-methoxypropan-2-one has a molecular weight of 148.23 g/mol, XLogP of 0.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanyl-3-methoxypropan-2-one is sourced from PubChem (CID 79577448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).