cyanomethyl 2-methylsulfanylacetate

C5H7NO2S — CID 13155092

IUPACcyanomethyl 2-methylsulfanylacetate
SMILESCSCC(=O)OCC#N
InChIInChI=1S/C5H7NO2S/c1-9-4-5(7)8-3-2-6/h3-4H2,1H3
InChIKeyKVBFYCDYVIIZRH-UHFFFAOYSA-N
MW145.18 g/mol
LogP0.42
Rot. Bonds3

About cyanomethyl 2-methylsulfanylacetate

cyanomethyl 2-methylsulfanylacetate (PubChem CID 13155092) has the molecular formula C5H7NO2S and a molecular weight of 145.18 g/mol. Its IUPAC name is cyanomethyl 2-methylsulfanylacetate.

Molecular Properties

Compound Namecyanomethyl 2-methylsulfanylacetate
PubChem CID13155092
Molecular FormulaC5H7NO2S
Molecular Weight145.18 g/mol
Exact Mass145.02
IUPAC Namecyanomethyl 2-methylsulfanylacetate
SMILESCSCC(=O)OCC#N
InChIInChI=1S/C5H7NO2S/c1-9-4-5(7)8-3-2-6/h3-4H2,1H3
InChIKeyKVBFYCDYVIIZRH-UHFFFAOYSA-N
XLogP0.42
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.18
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methylsulfanylacetyl)oxyethyl 2-methylsulfanylacetate
CID 20673875
3-(cyanomethoxy)-3-oxopropanoic acid
CID 87479767
acetyloxymethyl 2-methylsulfanylacetate;methane
CID 157487366
2-(2-methylsulfanylacetyl)oxyacetate
CID 168744736
cyanomethyl hydrogen carbonate
CID 18508970
bis(cyanomethyl) 2-propan-2-ylpropanedioate
CID 130220065
cyanomethyl 2-cyanopropanoate
CID 162130339
cyanomethyl 2-prop-2-enoxyacetate
CID 91618380
1-O,1-O-bis(cyanomethyl) 2-O-ethyl ethane-1,1,2-tricarboxylate
CID 130219828
cyanomethyl 2-cyclohexylacetate
CID 101408563
(2S)-2-amino-5-(cyanomethoxy)-5-oxopentanoic acid
CID 87638032
bis(cyanomethyl) 2-(2-oxopropyl)propanedioate
CID 130219861

Frequently Asked Questions

What is the IUPAC name of cyanomethyl 2-methylsulfanylacetate?
The IUPAC name of cyanomethyl 2-methylsulfanylacetate (CID 13155092) is cyanomethyl 2-methylsulfanylacetate.
What is the SMILES notation for cyanomethyl 2-methylsulfanylacetate?
The canonical SMILES for cyanomethyl 2-methylsulfanylacetate is CSCC(=O)OCC#N.
What is the InChIKey of cyanomethyl 2-methylsulfanylacetate?
The InChIKey is KVBFYCDYVIIZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO2S/c1-9-4-5(7)8-3-2-6/h3-4H2,1H3.
What are the key properties of cyanomethyl 2-methylsulfanylacetate?
cyanomethyl 2-methylsulfanylacetate has a molecular weight of 145.18 g/mol, XLogP of 0.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 2-methylsulfanylacetate is sourced from PubChem (CID 13155092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).