ethyl 6-ethylsulfanyl-4-oxohexanoate

C10H18O3S — CID 116504877

IUPACethyl 6-ethylsulfanyl-4-oxohexanoate
SMILESCCOC(=O)CCC(=O)CCSCC
InChIInChI=1S/C10H18O3S/c1-3-13-10(12)6-5-9(11)7-8-14-4-2/h3-8H2,1-2H3
InChIKeyDHNRVLRTHOWEDY-UHFFFAOYSA-N
MW218.32 g/mol
LogP2.04
Rot. Bonds8

About ethyl 6-ethylsulfanyl-4-oxohexanoate

ethyl 6-ethylsulfanyl-4-oxohexanoate (PubChem CID 116504877) has the molecular formula C10H18O3S and a molecular weight of 218.32 g/mol. Its IUPAC name is ethyl 6-ethylsulfanyl-4-oxohexanoate.

Molecular Properties

Compound Nameethyl 6-ethylsulfanyl-4-oxohexanoate
PubChem CID116504877
Molecular FormulaC10H18O3S
Molecular Weight218.32 g/mol
Exact Mass218.10
IUPAC Nameethyl 6-ethylsulfanyl-4-oxohexanoate
SMILESCCOC(=O)CCC(=O)CCSCC
InChIInChI=1S/C10H18O3S/c1-3-13-10(12)6-5-9(11)7-8-14-4-2/h3-8H2,1-2H3
InChIKeyDHNRVLRTHOWEDY-UHFFFAOYSA-N
XLogP2.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(2-ethoxy-2-oxoethyl)sulfanyl-4-oxopentanoate
CID 103485688
ethyl 5-[2-(5-ethoxy-3,5-dioxopentyl)sulfanylethylsulfanyl]-3-oxopentanoate
CID 42626259
hydrazinyl 3-ethylsulfanylpropanoate
CID 66337704
[3-(3-ethylsulfanylpropanoyloxy)-2,2-bis(3-ethylsulfanylpropanoyloxymethyl)propyl] 3-ethylsulfanylpropanoate
CID 166909873
ethyl 4-oxo-7-(trifluoromethylsulfanyl)heptanoate
CID 116627027
ethyl 3-(2-amino-2-methylpropyl)sulfanylpropanoate
CID 66228269
4-O-ethyl 1-O-methyl butanedioate
CID 522068
ethyl 3-aminosulfanylpropanoate;hydrochloride
CID 174517212
ethyl 3-[(3-ethoxy-3-oxopropyl)-[2-(3-ethoxy-3-oxopropyl)sulfanylethyl]amino]propanoate
CID 154659479
ethyl 6-methyl-4-oxohept-6-enoate
CID 15103077
ethyl 5-[ethyl(methyl)amino]-4-oxopentanoate
CID 103484137
ethyl (1,2-13C2)butanoate
CID 157463359

Frequently Asked Questions

What is the IUPAC name of ethyl 6-ethylsulfanyl-4-oxohexanoate?
The IUPAC name of ethyl 6-ethylsulfanyl-4-oxohexanoate (CID 116504877) is ethyl 6-ethylsulfanyl-4-oxohexanoate.
What is the SMILES notation for ethyl 6-ethylsulfanyl-4-oxohexanoate?
The canonical SMILES for ethyl 6-ethylsulfanyl-4-oxohexanoate is CCOC(=O)CCC(=O)CCSCC.
What is the InChIKey of ethyl 6-ethylsulfanyl-4-oxohexanoate?
The InChIKey is DHNRVLRTHOWEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3S/c1-3-13-10(12)6-5-9(11)7-8-14-4-2/h3-8H2,1-2H3.
What are the key properties of ethyl 6-ethylsulfanyl-4-oxohexanoate?
ethyl 6-ethylsulfanyl-4-oxohexanoate has a molecular weight of 218.32 g/mol, XLogP of 2.04, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-ethylsulfanyl-4-oxohexanoate is sourced from PubChem (CID 116504877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).