3-ethylsulfanyl-3-methoxybutan-2-one

C7H14O2S — CID 15473441

IUPAC3-ethylsulfanyl-3-methoxybutan-2-one
SMILESCCSC(C)(OC)C(C)=O
InChIInChI=1S/C7H14O2S/c1-5-10-7(3,9-4)6(2)8/h5H2,1-4H3
InChIKeyUPYWWSOQRRJLEJ-UHFFFAOYSA-N
MW162.25 g/mol
LogP1.69
Rot. Bonds4

About 3-ethylsulfanyl-3-methoxybutan-2-one

3-ethylsulfanyl-3-methoxybutan-2-one (PubChem CID 15473441) has the molecular formula C7H14O2S and a molecular weight of 162.25 g/mol. Its IUPAC name is 3-ethylsulfanyl-3-methoxybutan-2-one.

Molecular Properties

Compound Name3-ethylsulfanyl-3-methoxybutan-2-one
PubChem CID15473441
Molecular FormulaC7H14O2S
Molecular Weight162.25 g/mol
Exact Mass162.07
IUPAC Name3-ethylsulfanyl-3-methoxybutan-2-one
SMILESCCSC(C)(OC)C(C)=O
InChIInChI=1S/C7H14O2S/c1-5-10-7(3,9-4)6(2)8/h5H2,1-4H3
InChIKeyUPYWWSOQRRJLEJ-UHFFFAOYSA-N
XLogP1.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.25
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Dihydro-2-methoxy-2-methyl-3(2H)-thiophenone
CID 526189
1,3-Oxathiolane, 2-acetyl-2-methyl-
CID 538803
1-Butylthio-1-ethoxy-2-propanone
CID 13552703
3-Ethylsulfanyl-3-methoxypentan-2-one
CID 15473442
2-Methoxythiolan-3-one
CID 12622841
3-Methoxy-1,1-bis(methylsulfanyl)propan-2-one
CID 10329941
2-Ethylsulfanyl-2-methoxypentan-3-one
CID 11182946
1-(2-Hydroxyethylsulfanyl)-1-methoxypropan-2-one
CID 12622837
1-(1,3-Oxathiolan-2-yl)ethan-1-one
CID 12622844
1-(1,3-Oxathian-2-yl)ethanone
CID 12688715
2,2-Dimethyl-1,3-oxathian-5-one
CID 134854103
Methyl 3-[bromo(dimethyl)-lambda4-sulfanyl]-2-oxopropanoate
CID 134928721

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-3-methoxybutan-2-one?
The IUPAC name of 3-ethylsulfanyl-3-methoxybutan-2-one (CID 15473441) is 3-ethylsulfanyl-3-methoxybutan-2-one.
What is the SMILES notation for 3-ethylsulfanyl-3-methoxybutan-2-one?
The canonical SMILES for 3-ethylsulfanyl-3-methoxybutan-2-one is CCSC(C)(OC)C(C)=O.
What is the InChIKey of 3-ethylsulfanyl-3-methoxybutan-2-one?
The InChIKey is UPYWWSOQRRJLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2S/c1-5-10-7(3,9-4)6(2)8/h5H2,1-4H3.
What are the key properties of 3-ethylsulfanyl-3-methoxybutan-2-one?
3-ethylsulfanyl-3-methoxybutan-2-one has a molecular weight of 162.25 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-3-methoxybutan-2-one is sourced from PubChem (CID 15473441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).