2-ethylsulfanyl-2-methoxypentan-3-one

C8H16O2S — CID 11182946

IUPAC2-ethylsulfanyl-2-methoxypentan-3-one
SMILESCCSC(C)(OC)C(=O)CC
InChIInChI=1S/C8H16O2S/c1-5-7(9)8(3,10-4)11-6-2/h5-6H2,1-4H3
InChIKeyUAZJZHARIPNZHN-UHFFFAOYSA-N
MW176.28 g/mol
LogP2.08
Rot. Bonds5

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

2-ethylsulfanyl-2-methoxypentan-3-one (PubChem CID 11182946) has the molecular formula C8H16O2S and a molecular weight of 176.28 g/mol. Its IUPAC name is 2-ethylsulfanyl-2-methoxypentan-3-one.

Molecular Properties

Compound Name2-ethylsulfanyl-2-methoxypentan-3-one
PubChem CID11182946
Molecular FormulaC8H16O2S
Molecular Weight176.28 g/mol
Exact Mass176.09
IUPAC Name2-ethylsulfanyl-2-methoxypentan-3-one
SMILESCCSC(C)(OC)C(=O)CC
InChIInChI=1S/C8H16O2S/c1-5-7(9)8(3,10-4)11-6-2/h5-6H2,1-4H3
InChIKeyUAZJZHARIPNZHN-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

Dihydro-2-methoxy-2-methyl-3(2H)-thiophenone
CID 526189
1-Butylthio-1-ethoxy-2-propanone
CID 13552703
3-Ethylsulfanyl-3-methoxybutan-2-one
CID 15473441
3-Ethylsulfanyl-3-methoxypentan-2-one
CID 15473442
1-Butoxy-1-butylsulfanyl-2-propanone
CID 12170448
S-(2-methoxyethyl) 2-butoxy-2-methylpropanethioate
CID 89371191
S-(2-methoxyethyl) 2-methyl-2-pentoxypropanethioate
CID 89371192
4-Methoxy-4-methyl-1-methylsulfanylpentan-3-one
CID 153505997
1-(2-Methyl-1,3-oxathiolan-2-yl)propan-1-one
CID 15304205
2-(3-Methoxypropylsulfanyl)pentan-3-one
CID 64868466
2-(2-Methoxyethylsulfanyl)pentan-3-one
CID 64869121
1-Butan-2-ylsulfanyl-3-ethoxypropan-2-one
CID 79566346

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-2-methoxypentan-3-one?
The IUPAC name of 2-ethylsulfanyl-2-methoxypentan-3-one (CID 11182946) is 2-ethylsulfanyl-2-methoxypentan-3-one.
What is the SMILES notation for 2-ethylsulfanyl-2-methoxypentan-3-one?
The canonical SMILES for 2-ethylsulfanyl-2-methoxypentan-3-one is CCSC(C)(OC)C(=O)CC.
What is the InChIKey of 2-ethylsulfanyl-2-methoxypentan-3-one?
The InChIKey is UAZJZHARIPNZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2S/c1-5-7(9)8(3,10-4)11-6-2/h5-6H2,1-4H3.
What are the key properties of 2-ethylsulfanyl-2-methoxypentan-3-one?
2-ethylsulfanyl-2-methoxypentan-3-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 2-ethylsulfanyl-2-methoxypentan-3-one is sourced from PubChem (CID 11182946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).