3-methylsulfanylhexyl 4-oxopentanoate

C12H22O3S — CID 175298420

IUPAC3-methylsulfanylhexyl 4-oxopentanoate
SMILESCCCC(CCOC(=O)CCC(C)=O)SC
InChIInChI=1S/C12H22O3S/c1-4-5-11(16-3)8-9-15-12(14)7-6-10(2)13/h11H,4-9H2,1-3H3
InChIKeyAAVLLKFAMCWXGC-UHFFFAOYSA-N
MW246.37 g/mol
LogP2.82
Rot. Bonds9

About 3-methylsulfanylhexyl 4-oxopentanoate

3-methylsulfanylhexyl 4-oxopentanoate (PubChem CID 175298420) has the molecular formula C12H22O3S and a molecular weight of 246.37 g/mol. Its IUPAC name is 3-methylsulfanylhexyl 4-oxopentanoate.

Molecular Properties

Compound Name3-methylsulfanylhexyl 4-oxopentanoate
PubChem CID175298420
Molecular FormulaC12H22O3S
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC Name3-methylsulfanylhexyl 4-oxopentanoate
SMILESCCCC(CCOC(=O)CCC(C)=O)SC
InChIInChI=1S/C12H22O3S/c1-4-5-11(16-3)8-9-15-12(14)7-6-10(2)13/h11H,4-9H2,1-3H3
InChIKeyAAVLLKFAMCWXGC-UHFFFAOYSA-N
XLogP2.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(disulfanyl)hexyl butanoate
CID 139761472
bis(3-sulfanylhexyl) butanedioate
CID 91312446
2-[2-[2-[2-(4-oxopentanoyloxy)ethoxy]ethoxy]ethoxy]ethyl 4-oxopentanoate
CID 90396446
2-ethoxyethyl 4-oxopentanoate
CID 22556205
3-butylsulfanylhexyl 2-sulfanylacetate
CID 139697656
hexan-3-yl 4-oxopentanoate
CID 175450445
3-(2-methylpropanoylsulfanyl)hexyl acetate
CID 18941857
acetic acid;ethyl 4-oxopentanoate
CID 173361245
2-ethylhexyl 4-oxopentanoate;propane-1,1-diol
CID 174754292
2-(dimethylamino)ethyl 4-oxopentanoate
CID 21027209
4-amino-5-oxo-5-[2-(4-oxopentanoyloxy)ethoxy]pentanoic acid
CID 88870224
pentyl 4-methyl-7-oxooctanoate
CID 59877771

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanylhexyl 4-oxopentanoate?
The IUPAC name of 3-methylsulfanylhexyl 4-oxopentanoate (CID 175298420) is 3-methylsulfanylhexyl 4-oxopentanoate.
What is the SMILES notation for 3-methylsulfanylhexyl 4-oxopentanoate?
The canonical SMILES for 3-methylsulfanylhexyl 4-oxopentanoate is CCCC(CCOC(=O)CCC(C)=O)SC.
What is the InChIKey of 3-methylsulfanylhexyl 4-oxopentanoate?
The InChIKey is AAVLLKFAMCWXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3S/c1-4-5-11(16-3)8-9-15-12(14)7-6-10(2)13/h11H,4-9H2,1-3H3.
What are the key properties of 3-methylsulfanylhexyl 4-oxopentanoate?
3-methylsulfanylhexyl 4-oxopentanoate has a molecular weight of 246.37 g/mol, XLogP of 2.82, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanylhexyl 4-oxopentanoate is sourced from PubChem (CID 175298420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).