2-[1-(cyanomethylsulfonyl)pyrrolidin-3-yl]acetonitrile

C8H11N3O2S — CID 130871080

IUPAC2-[1-(cyanomethylsulfonyl)pyrrolidin-3-yl]acetonitrile
SMILESN#CCC1CCN(S(=O)(=O)CC#N)C1
InChIInChI=1S/C8H11N3O2S/c9-3-1-8-2-5-11(7-8)14(12,13)6-4-10/h8H,1-2,5-7H2
InChIKeyLBDHJKGFTNIUCY-UHFFFAOYSA-N
MW213.26 g/mol
LogP0.08
Rot. Bonds3

About 2-[1-(cyanomethylsulfonyl)pyrrolidin-3-yl]acetonitrile

2-[1-(cyanomethylsulfonyl)pyrrolidin-3-yl]acetonitrile (PubChem CID 130871080) has the molecular formula C8H11N3O2S and a molecular weight of 213.26 g/mol. Its IUPAC name is 2-[1-(cyanomethylsulfonyl)pyrrolidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(cyanomethylsulfonyl)pyrrolidin-3-yl]acetonitrile
PubChem CID130871080
Molecular FormulaC8H11N3O2S
Molecular Weight213.26 g/mol
Exact Mass213.06
IUPAC Name2-[1-(cyanomethylsulfonyl)pyrrolidin-3-yl]acetonitrile
SMILESN#CCC1CCN(S(=O)(=O)CC#N)C1
InChIInChI=1S/C8H11N3O2S/c9-3-1-8-2-5-11(7-8)14(12,13)6-4-10/h8H,1-2,5-7H2
InChIKeyLBDHJKGFTNIUCY-UHFFFAOYSA-N
XLogP0.08
TPSA84.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(cyanomethyl)-N,N-dimethylpyrrolidine-1-sulfonamide
CID 131196763
2-(3-methylsulfanylpyrrolidin-1-yl)sulfonylacetonitrile
CID 130758441
2-[1-(cyanomethylsulfonyl)piperidin-4-yl]acetic acid
CID 79608157
2-[3-(diethylamino)pyrrolidin-1-yl]sulfonylacetonitrile
CID 55219205
N-[[1-(cyanomethylsulfonyl)piperidin-4-yl]methyl]acetamide
CID 103850354
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)acetonitrile
CID 55218571
2-[2-(aminomethyl)morpholin-4-yl]sulfonylacetonitrile
CID 114398486
methyl (3S)-1-(cyanomethylsulfonyl)piperidine-3-carboxylate
CID 115536270
2-(4-formylpiperazin-1-yl)sulfonylacetonitrile
CID 130652130
2-(1-propylpyrrolidin-3-yl)acetonitrile
CID 66545592
[1-(cyclopropylmethylsulfonyl)pyrrolidin-3-yl]methanol
CID 64987457
1-(cyclopropylmethylsulfonyl)piperidine-3-carbonitrile
CID 64987766

Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyanomethylsulfonyl)pyrrolidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-(cyanomethylsulfonyl)pyrrolidin-3-yl]acetonitrile (CID 130871080) is 2-[1-(cyanomethylsulfonyl)pyrrolidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-(cyanomethylsulfonyl)pyrrolidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-(cyanomethylsulfonyl)pyrrolidin-3-yl]acetonitrile is N#CCC1CCN(S(=O)(=O)CC#N)C1.
What is the InChIKey of 2-[1-(cyanomethylsulfonyl)pyrrolidin-3-yl]acetonitrile?
The InChIKey is LBDHJKGFTNIUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2S/c9-3-1-8-2-5-11(7-8)14(12,13)6-4-10/h8H,1-2,5-7H2.
What are the key properties of 2-[1-(cyanomethylsulfonyl)pyrrolidin-3-yl]acetonitrile?
2-[1-(cyanomethylsulfonyl)pyrrolidin-3-yl]acetonitrile has a molecular weight of 213.26 g/mol, XLogP of 0.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(cyanomethylsulfonyl)pyrrolidin-3-yl]acetonitrile is sourced from PubChem (CID 130871080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).