ethyl 8-cyano-2-sulfanyloctanoate

C11H19NO2S — CID 88808896

IUPACethyl 8-cyano-2-sulfanyloctanoate
SMILESCCOC(=O)C(S)CCCCCCC#N
InChIInChI=1S/C11H19NO2S/c1-2-14-11(13)10(15)8-6-4-3-5-7-9-12/h10,15H,2-8H2,1H3
InChIKeyZUWNRJRRFKAFAJ-UHFFFAOYSA-N
MW229.34 g/mol
LogP2.71
Rot. Bonds8

About ethyl 8-cyano-2-sulfanyloctanoate

ethyl 8-cyano-2-sulfanyloctanoate (PubChem CID 88808896) has the molecular formula C11H19NO2S and a molecular weight of 229.34 g/mol. Its IUPAC name is ethyl 8-cyano-2-sulfanyloctanoate.

Molecular Properties

Compound Nameethyl 8-cyano-2-sulfanyloctanoate
PubChem CID88808896
Molecular FormulaC11H19NO2S
Molecular Weight229.34 g/mol
Exact Mass229.11
IUPAC Nameethyl 8-cyano-2-sulfanyloctanoate
SMILESCCOC(=O)C(S)CCCCCCC#N
InChIInChI=1S/C11H19NO2S/c1-2-14-11(13)10(15)8-6-4-3-5-7-9-12/h10,15H,2-8H2,1H3
InChIKeyZUWNRJRRFKAFAJ-UHFFFAOYSA-N
XLogP2.71
TPSA50.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.34
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 13-cyanotridecanoate
CID 66560763
ethyl 6-cyanohexanoate
CID 24976
methyl 2-sulfanylundecanoate
CID 90343263
octyl 2-sulfanyldecanoate;stannane
CID 173438957
ethyl 7-cyano-2-oxoheptanoate
CID 24722231
ethyl (2S)-2-amino-4-cyanobutanoate;hydrochloride
CID 131858881
ethyl N-(5-cyanopentan-2-yl)carbamate
CID 45120210
ethyl 2-(cyanomethyl)decanoate
CID 141068324
propyl 11-cyanoundecanoate
CID 19904855
propyl 12-cyanododecanoate
CID 19904856
(2R)-2-sulfanyloctanamide
CID 141157978
undecanenitrile
CID 16722

Frequently Asked Questions

What is the IUPAC name of ethyl 8-cyano-2-sulfanyloctanoate?
The IUPAC name of ethyl 8-cyano-2-sulfanyloctanoate (CID 88808896) is ethyl 8-cyano-2-sulfanyloctanoate.
What is the SMILES notation for ethyl 8-cyano-2-sulfanyloctanoate?
The canonical SMILES for ethyl 8-cyano-2-sulfanyloctanoate is CCOC(=O)C(S)CCCCCCC#N.
What is the InChIKey of ethyl 8-cyano-2-sulfanyloctanoate?
The InChIKey is ZUWNRJRRFKAFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2S/c1-2-14-11(13)10(15)8-6-4-3-5-7-9-12/h10,15H,2-8H2,1H3.
What are the key properties of ethyl 8-cyano-2-sulfanyloctanoate?
ethyl 8-cyano-2-sulfanyloctanoate has a molecular weight of 229.34 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-cyano-2-sulfanyloctanoate is sourced from PubChem (CID 88808896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).