2-methoxyethyl 2-(3-cyanopropylsulfanyl)acetate

C9H15NO3S — CID 82531279

IUPAC2-methoxyethyl 2-(3-cyanopropylsulfanyl)acetate
SMILESCOCCOC(=O)CSCCCC#N
InChIInChI=1S/C9H15NO3S/c1-12-5-6-13-9(11)8-14-7-3-2-4-10/h2-3,5-8H2,1H3
InChIKeyQODMPNWCMQFTQR-UHFFFAOYSA-N
MW217.29 g/mol
LogP1.21
Rot. Bonds8

About 2-methoxyethyl 2-(3-cyanopropylsulfanyl)acetate

2-methoxyethyl 2-(3-cyanopropylsulfanyl)acetate (PubChem CID 82531279) has the molecular formula C9H15NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is 2-methoxyethyl 2-(3-cyanopropylsulfanyl)acetate.

Molecular Properties

Compound Name2-methoxyethyl 2-(3-cyanopropylsulfanyl)acetate
PubChem CID82531279
Molecular FormulaC9H15NO3S
Molecular Weight217.29 g/mol
Exact Mass217.08
IUPAC Name2-methoxyethyl 2-(3-cyanopropylsulfanyl)acetate
SMILESCOCCOC(=O)CSCCCC#N
InChIInChI=1S/C9H15NO3S/c1-12-5-6-13-9(11)8-14-7-3-2-4-10/h2-3,5-8H2,1H3
InChIKeyQODMPNWCMQFTQR-UHFFFAOYSA-N
XLogP1.21
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-methoxyethyl 2-(3-cyanopropylsulfanyl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethoxyethyl 2-(3-cyanopropylsulfanyl)acetate
CID 82531306
2-methylpropyl 2-(2-cyanoethylsulfanyl)acetate
CID 82531441
butyl 2-(cyanomethylsulfanyl)acetate
CID 82531846
4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbutanenitrile
CID 82531324
[bis[[2-(4-methoxybutylsulfanyl)acetyl]oxy]-methylstannyl] 2-(4-methoxybutylsulfanyl)acetate
CID 139668476
2-(2-cyanoethylsulfanyl)-N-(2-methoxyethyl)acetamide
CID 82181436
ethyl 2-[3-(2-ethoxy-2-oxoethyl)sulfanylpropylsulfanyl]acetate
CID 121219812
ethyl 2-[3-[2-cyanoethyl(methyl)amino]-3-oxopropyl]sulfanylacetate
CID 43618381
2-(4-methoxybutylsulfanyl)acetic acid
CID 104646818
4-cyanobutyl 5-cyanopentanoate
CID 88549953
butyl 2-(3,3-difluoropropylsulfanyl)acetate
CID 123472024
4-(aminomethylsulfanyl)butanenitrile
CID 22373323

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2-(3-cyanopropylsulfanyl)acetate?
The IUPAC name of 2-methoxyethyl 2-(3-cyanopropylsulfanyl)acetate (CID 82531279) is 2-methoxyethyl 2-(3-cyanopropylsulfanyl)acetate.
What is the SMILES notation for 2-methoxyethyl 2-(3-cyanopropylsulfanyl)acetate?
The canonical SMILES for 2-methoxyethyl 2-(3-cyanopropylsulfanyl)acetate is COCCOC(=O)CSCCCC#N.
What is the InChIKey of 2-methoxyethyl 2-(3-cyanopropylsulfanyl)acetate?
The InChIKey is QODMPNWCMQFTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3S/c1-12-5-6-13-9(11)8-14-7-3-2-4-10/h2-3,5-8H2,1H3.
What are the key properties of 2-methoxyethyl 2-(3-cyanopropylsulfanyl)acetate?
2-methoxyethyl 2-(3-cyanopropylsulfanyl)acetate has a molecular weight of 217.29 g/mol, XLogP of 1.21, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2-(3-cyanopropylsulfanyl)acetate is sourced from PubChem (CID 82531279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).