ethyl 3-methylsulfanylpentanoate

C8H16O2S — CID 57071679

IUPACethyl 3-methylsulfanylpentanoate
SMILESCCOC(=O)CC(CC)SC
InChIInChI=1S/C8H16O2S/c1-4-7(11-3)6-8(9)10-5-2/h7H,4-6H2,1-3H3
InChIKeyRLLRGOMNHQUJKM-UHFFFAOYSA-N
MW176.28 g/mol
LogP2.08
Rot. Bonds5

About ethyl 3-methylsulfanylpentanoate

ethyl 3-methylsulfanylpentanoate (PubChem CID 57071679) has the molecular formula C8H16O2S and a molecular weight of 176.28 g/mol. Its IUPAC name is ethyl 3-methylsulfanylpentanoate.

Molecular Properties

Compound Nameethyl 3-methylsulfanylpentanoate
PubChem CID57071679
Molecular FormulaC8H16O2S
Molecular Weight176.28 g/mol
Exact Mass176.09
IUPAC Nameethyl 3-methylsulfanylpentanoate
SMILESCCOC(=O)CC(CC)SC
InChIInChI=1S/C8H16O2S/c1-4-7(11-3)6-8(9)10-5-2/h7H,4-6H2,1-3H3
InChIKeyRLLRGOMNHQUJKM-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

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Related Compounds

S-(1-(2-(Acetyloxy)ethyl)butyl) ethanethioate
CID 2733977
Methionyl butyrate
CID 85520
Ethyl 4-(acetylthio)butyrate
CID 54048924
3-(Methylthio)hexyl acetate
CID 62013
Ethyl 5-(methylthio)valerate
CID 57509241
Propanoic acid, 3,3'-thiobis-, 1,1'-dibutyl ester
CID 81460
Ethyl 4-(methylthio)butyrate
CID 5463935
Ethyl 3-(methylthio)butyrate
CID 22213645
3-(Methylthio)propyl hexanoate
CID 46779102
2,3-Dimercaptopropan-1-ol tributyrate
CID 194061
Isobutyl 3-methylthiobutyrate, (+-)-
CID 54281757
(S)-3-Mercaptohexyl pentanoate
CID 546093

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methylsulfanylpentanoate?
The IUPAC name of ethyl 3-methylsulfanylpentanoate (CID 57071679) is ethyl 3-methylsulfanylpentanoate.
What is the SMILES notation for ethyl 3-methylsulfanylpentanoate?
The canonical SMILES for ethyl 3-methylsulfanylpentanoate is CCOC(=O)CC(CC)SC.
What is the InChIKey of ethyl 3-methylsulfanylpentanoate?
The InChIKey is RLLRGOMNHQUJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2S/c1-4-7(11-3)6-8(9)10-5-2/h7H,4-6H2,1-3H3.
What are the key properties of ethyl 3-methylsulfanylpentanoate?
ethyl 3-methylsulfanylpentanoate 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 ethyl 3-methylsulfanylpentanoate is sourced from PubChem (CID 57071679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).