propan-2-yl 2-(cyanomethylsulfonyl)propanoate

C8H13NO4S — CID 82531566

IUPACpropan-2-yl 2-(cyanomethylsulfonyl)propanoate
SMILESCC(C)OC(=O)C(C)S(=O)(=O)CC#N
InChIInChI=1S/C8H13NO4S/c1-6(2)13-8(10)7(3)14(11,12)5-4-9/h6-7H,5H2,1-3H3
InChIKeyZLPHLWIDINWFGV-UHFFFAOYSA-N
MW219.26 g/mol
LogP0.26
Rot. Bonds4

About propan-2-yl 2-(cyanomethylsulfonyl)propanoate

propan-2-yl 2-(cyanomethylsulfonyl)propanoate (PubChem CID 82531566) has the molecular formula C8H13NO4S and a molecular weight of 219.26 g/mol. Its IUPAC name is propan-2-yl 2-(cyanomethylsulfonyl)propanoate.

Molecular Properties

Compound Namepropan-2-yl 2-(cyanomethylsulfonyl)propanoate
PubChem CID82531566
Molecular FormulaC8H13NO4S
Molecular Weight219.26 g/mol
Exact Mass219.06
IUPAC Namepropan-2-yl 2-(cyanomethylsulfonyl)propanoate
SMILESCC(C)OC(=O)C(C)S(=O)(=O)CC#N
InChIInChI=1S/C8H13NO4S/c1-6(2)13-8(10)7(3)14(11,12)5-4-9/h6-7H,5H2,1-3H3
InChIKeyZLPHLWIDINWFGV-UHFFFAOYSA-N
XLogP0.26
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,4-dioxopentan-3-ylsulfonyl)acetonitrile
CID 82531536
propan-2-yl 2-cyanobutanoate
CID 14919504
3-methylbutyl 2-(2-cyanoethylsulfonyl)propanoate
CID 82531705
2-methylpropyl 2-prop-2-ynylsulfonylpropanoate
CID 82368967
propan-2-yl 2-cyano-4-ethyl-3-oxohexanoate
CID 90726071
propan-2-yl (2S)-2-aminopropanoate
CID 13089460
dipropan-2-yl 2-aminopropanedioate
CID 141226348
propan-2-yl 2-aminopropanoate
CID 11804791
propan-2-yl (2S)-2-(ethylamino)propanoate
CID 134571850
propan-2-yl (2S)-3-amino-2-methylpropanoate
CID 94542950
propan-2-yl N-[1-cyanopropan-2-yl(methyl)sulfamoyl]carbamate
CID 114463424
bis(1-oxo-1-propan-2-yloxypropan-2-yl) pentanedioate
CID 162038797

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(cyanomethylsulfonyl)propanoate?
The IUPAC name of propan-2-yl 2-(cyanomethylsulfonyl)propanoate (CID 82531566) is propan-2-yl 2-(cyanomethylsulfonyl)propanoate.
What is the SMILES notation for propan-2-yl 2-(cyanomethylsulfonyl)propanoate?
The canonical SMILES for propan-2-yl 2-(cyanomethylsulfonyl)propanoate is CC(C)OC(=O)C(C)S(=O)(=O)CC#N.
What is the InChIKey of propan-2-yl 2-(cyanomethylsulfonyl)propanoate?
The InChIKey is ZLPHLWIDINWFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4S/c1-6(2)13-8(10)7(3)14(11,12)5-4-9/h6-7H,5H2,1-3H3.
What are the key properties of propan-2-yl 2-(cyanomethylsulfonyl)propanoate?
propan-2-yl 2-(cyanomethylsulfonyl)propanoate has a molecular weight of 219.26 g/mol, XLogP of 0.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(cyanomethylsulfonyl)propanoate is sourced from PubChem (CID 82531566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).