ethyl 2-(3-cyanopropylsulfanyl)-2-methylpropanoate

C10H17NO2S — CID 82531210

IUPACethyl 2-(3-cyanopropylsulfanyl)-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)SCCCC#N
InChIInChI=1S/C10H17NO2S/c1-4-13-9(12)10(2,3)14-8-6-5-7-11/h4-6,8H2,1-3H3
InChIKeyQXHMXOZFMNLWLI-UHFFFAOYSA-N
MW215.32 g/mol
LogP2.37
Rot. Bonds6

About ethyl 2-(3-cyanopropylsulfanyl)-2-methylpropanoate

ethyl 2-(3-cyanopropylsulfanyl)-2-methylpropanoate (PubChem CID 82531210) has the molecular formula C10H17NO2S and a molecular weight of 215.32 g/mol. Its IUPAC name is ethyl 2-(3-cyanopropylsulfanyl)-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-(3-cyanopropylsulfanyl)-2-methylpropanoate
PubChem CID82531210
Molecular FormulaC10H17NO2S
Molecular Weight215.32 g/mol
Exact Mass215.10
IUPAC Nameethyl 2-(3-cyanopropylsulfanyl)-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)SCCCC#N
InChIInChI=1S/C10H17NO2S/c1-4-13-9(12)10(2,3)14-8-6-5-7-11/h4-6,8H2,1-3H3
InChIKeyQXHMXOZFMNLWLI-UHFFFAOYSA-N
XLogP2.37
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 52.37
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 2-methyl-2-(2-methylpropylsulfanyl)propanoate
CID 116853881
[2-methyl-3-[2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoyl]oxypropyl] 2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoate
CID 59620749
ethyl 4-cyano-2,2-diethylbutanoate
CID 88821500
hexyl 2-methyl-2-propylsulfanylpropanoate
CID 89362808
ethyl 7-cyano-2-oxoheptanoate
CID 24722231
ethyl 6-acetylsulfanyl-2-cyano-2-methylhexanoate
CID 117060139
ethyl 6-cyanohexanoate
CID 24976
ethyl (2S)-2-(cyanomethyl)-2-methylbutanoate
CID 155818706
ethyl 2-[(2R)-butan-2-yl]sulfanyl-2-methylpropanoate
CID 59267905
ethyl 4-fluorosulfanyl-2,2,4-trimethylpentanoate
CID 129205535
ethyl 13-cyanotridecanoate
CID 66560763
2,2-bis(2-cyanoethyl)propanedioic acid;diethyl 2,2-bis(2-cyanoethyl)propanedioate
CID 87552469

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-cyanopropylsulfanyl)-2-methylpropanoate?
The IUPAC name of ethyl 2-(3-cyanopropylsulfanyl)-2-methylpropanoate (CID 82531210) is ethyl 2-(3-cyanopropylsulfanyl)-2-methylpropanoate.
What is the SMILES notation for ethyl 2-(3-cyanopropylsulfanyl)-2-methylpropanoate?
The canonical SMILES for ethyl 2-(3-cyanopropylsulfanyl)-2-methylpropanoate is CCOC(=O)C(C)(C)SCCCC#N.
What is the InChIKey of ethyl 2-(3-cyanopropylsulfanyl)-2-methylpropanoate?
The InChIKey is QXHMXOZFMNLWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2S/c1-4-13-9(12)10(2,3)14-8-6-5-7-11/h4-6,8H2,1-3H3.
What are the key properties of ethyl 2-(3-cyanopropylsulfanyl)-2-methylpropanoate?
ethyl 2-(3-cyanopropylsulfanyl)-2-methylpropanoate has a molecular weight of 215.32 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-cyanopropylsulfanyl)-2-methylpropanoate is sourced from PubChem (CID 82531210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).