ethyl 4-acetyloxy-4-ethanethioylsulfanyl-2-methylbutanoate

C11H18O4S2 — CID 59993621

IUPACethyl 4-acetyloxy-4-ethanethioylsulfanyl-2-methylbutanoate
SMILESCCOC(=O)C(C)CC(OC(C)=O)SC(C)=S
InChIInChI=1S/C11H18O4S2/c1-5-14-11(13)7(2)6-10(15-8(3)12)17-9(4)16/h7,10H,5-6H2,1-4H3
InChIKeyOMUBCDRNIMVEEA-UHFFFAOYSA-N
MW278.39 g/mol
LogP2.55
Rot. Bonds6

About ethyl 4-acetyloxy-4-ethanethioylsulfanyl-2-methylbutanoate

ethyl 4-acetyloxy-4-ethanethioylsulfanyl-2-methylbutanoate (PubChem CID 59993621) has the molecular formula C11H18O4S2 and a molecular weight of 278.39 g/mol. Its IUPAC name is ethyl 4-acetyloxy-4-ethanethioylsulfanyl-2-methylbutanoate.

Molecular Properties

Compound Nameethyl 4-acetyloxy-4-ethanethioylsulfanyl-2-methylbutanoate
PubChem CID59993621
Molecular FormulaC11H18O4S2
Molecular Weight278.39 g/mol
Exact Mass278.06
IUPAC Nameethyl 4-acetyloxy-4-ethanethioylsulfanyl-2-methylbutanoate
SMILESCCOC(=O)C(C)CC(OC(C)=O)SC(C)=S
InChIInChI=1S/C11H18O4S2/c1-5-14-11(13)7(2)6-10(15-8(3)12)17-9(4)16/h7,10H,5-6H2,1-4H3
InChIKeyOMUBCDRNIMVEEA-UHFFFAOYSA-N
XLogP2.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyloxy-4-ethanethioylsulfanyl-2-methylbutanoate?
The IUPAC name of ethyl 4-acetyloxy-4-ethanethioylsulfanyl-2-methylbutanoate (CID 59993621) is ethyl 4-acetyloxy-4-ethanethioylsulfanyl-2-methylbutanoate.
What is the SMILES notation for ethyl 4-acetyloxy-4-ethanethioylsulfanyl-2-methylbutanoate?
The canonical SMILES for ethyl 4-acetyloxy-4-ethanethioylsulfanyl-2-methylbutanoate is CCOC(=O)C(C)CC(OC(C)=O)SC(C)=S.
What is the InChIKey of ethyl 4-acetyloxy-4-ethanethioylsulfanyl-2-methylbutanoate?
The InChIKey is OMUBCDRNIMVEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4S2/c1-5-14-11(13)7(2)6-10(15-8(3)12)17-9(4)16/h7,10H,5-6H2,1-4H3.
What are the key properties of ethyl 4-acetyloxy-4-ethanethioylsulfanyl-2-methylbutanoate?
ethyl 4-acetyloxy-4-ethanethioylsulfanyl-2-methylbutanoate has a molecular weight of 278.39 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyloxy-4-ethanethioylsulfanyl-2-methylbutanoate is sourced from PubChem (CID 59993621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).