ethyl 5-(2-methylbutylsulfinyl)-4-oxopentanoate

C12H22O4S — CID 107767867

IUPACethyl 5-(2-methylbutylsulfinyl)-4-oxopentanoate
SMILESCCOC(=O)CCC(=O)CS(=O)CC(C)CC
InChIInChI=1S/C12H22O4S/c1-4-10(3)8-17(15)9-11(13)6-7-12(14)16-5-2/h10H,4-9H2,1-3H3
InChIKeyHDKFCIHYURWEHP-UHFFFAOYSA-N
MW262.37 g/mol
LogP1.69
Rot. Bonds9

About ethyl 5-(2-methylbutylsulfinyl)-4-oxopentanoate

ethyl 5-(2-methylbutylsulfinyl)-4-oxopentanoate (PubChem CID 107767867) has the molecular formula C12H22O4S and a molecular weight of 262.37 g/mol. Its IUPAC name is ethyl 5-(2-methylbutylsulfinyl)-4-oxopentanoate.

Molecular Properties

Compound Nameethyl 5-(2-methylbutylsulfinyl)-4-oxopentanoate
PubChem CID107767867
Molecular FormulaC12H22O4S
Molecular Weight262.37 g/mol
Exact Mass262.12
IUPAC Nameethyl 5-(2-methylbutylsulfinyl)-4-oxopentanoate
SMILESCCOC(=O)CCC(=O)CS(=O)CC(C)CC
InChIInChI=1S/C12H22O4S/c1-4-10(3)8-17(15)9-11(13)6-7-12(14)16-5-2/h10H,4-9H2,1-3H3
InChIKeyHDKFCIHYURWEHP-UHFFFAOYSA-N
XLogP1.69
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 5-(2-methylbutylsulfinyl)-4-oxopentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-ethyl 4-O-(2-methylbutyl) butanedioate
CID 523525
ethyl (3R)-3-methylpentanoate
CID 7567160
ethyl 5-butan-2-yloxy-4-oxopentanoate
CID 103484916
ethyl 5-amino-4-oxohexanoate
CID 76602913
ethyl 5-[2-(cyclopropylamino)-2-oxoethyl]sulfinyl-4-oxopentanoate
CID 114233111
diethyl propanedioate;3-methylpentane
CID 174912983
N-(3-aminopropyl)-N-methyl-2-(2-methylbutylsulfinyl)acetamide
CID 107767316
ethyl (5R)-3-hydroxy-5-methylheptanoate
CID 11679950
ethyl 6-methyl-4-oxohept-6-enoate
CID 15103077
ethyl 5-ethoxy-4-oxohexanoate
CID 66324240
ethyl 5-(2-methylpropoxy)-4-oxopentanoate
CID 103484854
1-O-ethyl 4-O-(2-ethylbutyl) butanedioate
CID 91702414

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-methylbutylsulfinyl)-4-oxopentanoate?
The IUPAC name of ethyl 5-(2-methylbutylsulfinyl)-4-oxopentanoate (CID 107767867) is ethyl 5-(2-methylbutylsulfinyl)-4-oxopentanoate.
What is the SMILES notation for ethyl 5-(2-methylbutylsulfinyl)-4-oxopentanoate?
The canonical SMILES for ethyl 5-(2-methylbutylsulfinyl)-4-oxopentanoate is CCOC(=O)CCC(=O)CS(=O)CC(C)CC.
What is the InChIKey of ethyl 5-(2-methylbutylsulfinyl)-4-oxopentanoate?
The InChIKey is HDKFCIHYURWEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4S/c1-4-10(3)8-17(15)9-11(13)6-7-12(14)16-5-2/h10H,4-9H2,1-3H3.
What are the key properties of ethyl 5-(2-methylbutylsulfinyl)-4-oxopentanoate?
ethyl 5-(2-methylbutylsulfinyl)-4-oxopentanoate has a molecular weight of 262.37 g/mol, XLogP of 1.69, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-methylbutylsulfinyl)-4-oxopentanoate is sourced from PubChem (CID 107767867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).