methyl 3-ethyl-4-oxo-2-sulfanylheptanoate

C10H18O3S — CID 57426451

IUPACmethyl 3-ethyl-4-oxo-2-sulfanylheptanoate
SMILESCCCC(=O)C(CC)C(S)C(=O)OC
InChIInChI=1S/C10H18O3S/c1-4-6-8(11)7(5-2)9(14)10(12)13-3/h7,9,14H,4-6H2,1-3H3
InChIKeyLNFDPDXPSFSYCU-UHFFFAOYSA-N
MW218.32 g/mol
LogP1.85
Rot. Bonds6

About methyl 3-ethyl-4-oxo-2-sulfanylheptanoate

methyl 3-ethyl-4-oxo-2-sulfanylheptanoate (PubChem CID 57426451) has the molecular formula C10H18O3S and a molecular weight of 218.32 g/mol. Its IUPAC name is methyl 3-ethyl-4-oxo-2-sulfanylheptanoate.

Molecular Properties

Compound Namemethyl 3-ethyl-4-oxo-2-sulfanylheptanoate
PubChem CID57426451
Molecular FormulaC10H18O3S
Molecular Weight218.32 g/mol
Exact Mass218.10
IUPAC Namemethyl 3-ethyl-4-oxo-2-sulfanylheptanoate
SMILESCCCC(=O)C(CC)C(S)C(=O)OC
InChIInChI=1S/C10H18O3S/c1-4-6-8(11)7(5-2)9(14)10(12)13-3/h7,9,14H,4-6H2,1-3H3
InChIKeyLNFDPDXPSFSYCU-UHFFFAOYSA-N
XLogP1.85
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-ethyl-4-oxo-2-sulfanylheptanoate?
The IUPAC name of methyl 3-ethyl-4-oxo-2-sulfanylheptanoate (CID 57426451) is methyl 3-ethyl-4-oxo-2-sulfanylheptanoate.
What is the SMILES notation for methyl 3-ethyl-4-oxo-2-sulfanylheptanoate?
The canonical SMILES for methyl 3-ethyl-4-oxo-2-sulfanylheptanoate is CCCC(=O)C(CC)C(S)C(=O)OC.
What is the InChIKey of methyl 3-ethyl-4-oxo-2-sulfanylheptanoate?
The InChIKey is LNFDPDXPSFSYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3S/c1-4-6-8(11)7(5-2)9(14)10(12)13-3/h7,9,14H,4-6H2,1-3H3.
What are the key properties of methyl 3-ethyl-4-oxo-2-sulfanylheptanoate?
methyl 3-ethyl-4-oxo-2-sulfanylheptanoate has a molecular weight of 218.32 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-ethyl-4-oxo-2-sulfanylheptanoate is sourced from PubChem (CID 57426451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).