(3-ethylsulfanyl-4-oxopentyl) acetate

C9H16O3S — CID 11052737

IUPAC(3-ethylsulfanyl-4-oxopentyl) acetate
SMILESCCSC(CCOC(C)=O)C(C)=O
InChIInChI=1S/C9H16O3S/c1-4-13-9(7(2)10)5-6-12-8(3)11/h9H,4-6H2,1-3H3
InChIKeyBEXGKSJOXQRWOK-UHFFFAOYSA-N
MW204.29 g/mol
LogP1.65
Rot. Bonds6

About (3-ethylsulfanyl-4-oxopentyl) acetate

(3-ethylsulfanyl-4-oxopentyl) acetate (PubChem CID 11052737) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is (3-ethylsulfanyl-4-oxopentyl) acetate.

Molecular Properties

Compound Name(3-ethylsulfanyl-4-oxopentyl) acetate
PubChem CID11052737
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Name(3-ethylsulfanyl-4-oxopentyl) acetate
SMILESCCSC(CCOC(C)=O)C(C)=O
InChIInChI=1S/C9H16O3S/c1-4-13-9(7(2)10)5-6-12-8(3)11/h9H,4-6H2,1-3H3
InChIKeyBEXGKSJOXQRWOK-UHFFFAOYSA-N
XLogP1.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methionyl butyrate
CID 85520
Ethyl 4-(acetylthio)butyrate
CID 54048924
Ethyl 5-(methylthio)valerate
CID 57509241
Pentyl 3-(methylthio)propionate
CID 548370
(S)-3-Methylthiohexyl butyrate
CID 537755
Ethyl 3-(ethylthio)butyrate
CID 3021670
Diethyl 5,5'-sulfanediyldipentanoate
CID 264838
(3-Chloro-3-ethylsulfanyl-4-oxopentyl) acetate
CID 101995174
Propan-2-yl 2-methylsulfanylbutanoate
CID 11816174
Ethyl 4-(ethylsulfanyl)-4-oxobutanoate
CID 13198662
Butyl 2-(3-fluoropropylsulfanyl)pentanoate
CID 87339677
Propan-2-yl 2-(5-fluoropentylsulfanyl)pentanoate
CID 87339807

Frequently Asked Questions

What is the IUPAC name of (3-ethylsulfanyl-4-oxopentyl) acetate?
The IUPAC name of (3-ethylsulfanyl-4-oxopentyl) acetate (CID 11052737) is (3-ethylsulfanyl-4-oxopentyl) acetate.
What is the SMILES notation for (3-ethylsulfanyl-4-oxopentyl) acetate?
The canonical SMILES for (3-ethylsulfanyl-4-oxopentyl) acetate is CCSC(CCOC(C)=O)C(C)=O.
What is the InChIKey of (3-ethylsulfanyl-4-oxopentyl) acetate?
The InChIKey is BEXGKSJOXQRWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c1-4-13-9(7(2)10)5-6-12-8(3)11/h9H,4-6H2,1-3H3.
What are the key properties of (3-ethylsulfanyl-4-oxopentyl) acetate?
(3-ethylsulfanyl-4-oxopentyl) acetate has a molecular weight of 204.29 g/mol, XLogP of 1.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethylsulfanyl-4-oxopentyl) acetate is sourced from PubChem (CID 11052737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).