3-ethylsulfanyl-3-methoxypentan-2-one

C8H16O2S — CID 15473442

IUPAC3-ethylsulfanyl-3-methoxypentan-2-one
SMILESCCSC(CC)(OC)C(C)=O
InChIInChI=1S/C8H16O2S/c1-5-8(10-4,7(3)9)11-6-2/h5-6H2,1-4H3
InChIKeyGCKKDNLSMXOELK-UHFFFAOYSA-N
MW176.28 g/mol
LogP2.08
Rot. Bonds5

About 3-ethylsulfanyl-3-methoxypentan-2-one

3-ethylsulfanyl-3-methoxypentan-2-one (PubChem CID 15473442) has the molecular formula C8H16O2S and a molecular weight of 176.28 g/mol. Its IUPAC name is 3-ethylsulfanyl-3-methoxypentan-2-one.

Molecular Properties

Compound Name3-ethylsulfanyl-3-methoxypentan-2-one
PubChem CID15473442
Molecular FormulaC8H16O2S
Molecular Weight176.28 g/mol
Exact Mass176.09
IUPAC Name3-ethylsulfanyl-3-methoxypentan-2-one
SMILESCCSC(CC)(OC)C(C)=O
InChIInChI=1S/C8H16O2S/c1-5-8(10-4,7(3)9)11-6-2/h5-6H2,1-4H3
InChIKeyGCKKDNLSMXOELK-UHFFFAOYSA-N
XLogP2.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 52.08
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

1-Butylthio-1-ethoxy-2-propanone
CID 13552703
3-Ethylsulfanyl-3-methoxybutan-2-one
CID 15473441
2-Ethylsulfanyl-2-methoxypentan-3-one
CID 11182946
ethane;S-(2-oxopentan-3-yl) ethanethioate
CID 142961121
1-Ethylsulfanylpropan-2-one;pentan-2-one
CID 161686449
5-(4-Oxopentylsulfanyl)pentan-2-one
CID 13843520
1-(2-Ethyl-1,3-oxathiolan-2-yl)ethanone
CID 15304206
5-(2-Methoxyethylsulfanyl)pentan-2-one
CID 43793904
1-(2-Methoxyethylsulfanyl)pentan-2-one
CID 62043624
1-(3-Methoxypropylsulfanyl)pentan-2-one
CID 63855945
5-(3-Methoxypropylsulfanyl)pentan-2-one
CID 63857590
4-(2-Methoxyethylsulfanyl)pentan-2-one
CID 64725465

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-3-methoxypentan-2-one?
The IUPAC name of 3-ethylsulfanyl-3-methoxypentan-2-one (CID 15473442) is 3-ethylsulfanyl-3-methoxypentan-2-one.
What is the SMILES notation for 3-ethylsulfanyl-3-methoxypentan-2-one?
The canonical SMILES for 3-ethylsulfanyl-3-methoxypentan-2-one is CCSC(CC)(OC)C(C)=O.
What is the InChIKey of 3-ethylsulfanyl-3-methoxypentan-2-one?
The InChIKey is GCKKDNLSMXOELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2S/c1-5-8(10-4,7(3)9)11-6-2/h5-6H2,1-4H3.
What are the key properties of 3-ethylsulfanyl-3-methoxypentan-2-one?
3-ethylsulfanyl-3-methoxypentan-2-one has a molecular weight of 176.28 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-3-methoxypentan-2-one is sourced from PubChem (CID 15473442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).