ethyl 6-acetylsulfanyl-2-cyano-2-methylhexanoate

C12H19NO3S — CID 117060139

IUPACethyl 6-acetylsulfanyl-2-cyano-2-methylhexanoate
SMILESCCOC(=O)C(C)(C#N)CCCCSC(C)=O
InChIInChI=1S/C12H19NO3S/c1-4-16-11(15)12(3,9-13)7-5-6-8-17-10(2)14/h4-8H2,1-3H3
InChIKeyLMEMMNILXPHEFR-UHFFFAOYSA-N
MW257.35 g/mol
LogP2.53
Rot. Bonds7

About ethyl 6-acetylsulfanyl-2-cyano-2-methylhexanoate

ethyl 6-acetylsulfanyl-2-cyano-2-methylhexanoate (PubChem CID 117060139) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is ethyl 6-acetylsulfanyl-2-cyano-2-methylhexanoate.

Molecular Properties

Compound Nameethyl 6-acetylsulfanyl-2-cyano-2-methylhexanoate
PubChem CID117060139
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Nameethyl 6-acetylsulfanyl-2-cyano-2-methylhexanoate
SMILESCCOC(=O)C(C)(C#N)CCCCSC(C)=O
InChIInChI=1S/C12H19NO3S/c1-4-16-11(15)12(3,9-13)7-5-6-8-17-10(2)14/h4-8H2,1-3H3
InChIKeyLMEMMNILXPHEFR-UHFFFAOYSA-N
XLogP2.53
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-acetylsulfanyl-2-cyano-2-methylhexanoate?
The IUPAC name of ethyl 6-acetylsulfanyl-2-cyano-2-methylhexanoate (CID 117060139) is ethyl 6-acetylsulfanyl-2-cyano-2-methylhexanoate.
What is the SMILES notation for ethyl 6-acetylsulfanyl-2-cyano-2-methylhexanoate?
The canonical SMILES for ethyl 6-acetylsulfanyl-2-cyano-2-methylhexanoate is CCOC(=O)C(C)(C#N)CCCCSC(C)=O.
What is the InChIKey of ethyl 6-acetylsulfanyl-2-cyano-2-methylhexanoate?
The InChIKey is LMEMMNILXPHEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-4-16-11(15)12(3,9-13)7-5-6-8-17-10(2)14/h4-8H2,1-3H3.
What are the key properties of ethyl 6-acetylsulfanyl-2-cyano-2-methylhexanoate?
ethyl 6-acetylsulfanyl-2-cyano-2-methylhexanoate has a molecular weight of 257.35 g/mol, XLogP of 2.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-acetylsulfanyl-2-cyano-2-methylhexanoate is sourced from PubChem (CID 117060139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).