2-(3-methylsulfanylpyrrolidin-1-yl)sulfonylacetonitrile

C7H12N2O2S2 — CID 130758441

IUPAC2-(3-methylsulfanylpyrrolidin-1-yl)sulfonylacetonitrile
SMILESCSC1CCN(S(=O)(=O)CC#N)C1
InChIInChI=1S/C7H12N2O2S2/c1-12-7-2-4-9(6-7)13(10,11)5-3-8/h7H,2,4-6H2,1H3
InChIKeyBKDMQGVJJROTLB-UHFFFAOYSA-N
MW220.32 g/mol
LogP0.28
Rot. Bonds3

About 2-(3-methylsulfanylpyrrolidin-1-yl)sulfonylacetonitrile

2-(3-methylsulfanylpyrrolidin-1-yl)sulfonylacetonitrile (PubChem CID 130758441) has the molecular formula C7H12N2O2S2 and a molecular weight of 220.32 g/mol. Its IUPAC name is 2-(3-methylsulfanylpyrrolidin-1-yl)sulfonylacetonitrile.

Molecular Properties

Compound Name2-(3-methylsulfanylpyrrolidin-1-yl)sulfonylacetonitrile
PubChem CID130758441
Molecular FormulaC7H12N2O2S2
Molecular Weight220.32 g/mol
Exact Mass220.03
IUPAC Name2-(3-methylsulfanylpyrrolidin-1-yl)sulfonylacetonitrile
SMILESCSC1CCN(S(=O)(=O)CC#N)C1
InChIInChI=1S/C7H12N2O2S2/c1-12-7-2-4-9(6-7)13(10,11)5-3-8/h7H,2,4-6H2,1H3
InChIKeyBKDMQGVJJROTLB-UHFFFAOYSA-N
XLogP0.28
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(cyanomethylsulfonyl)pyrrolidin-3-yl]acetonitrile
CID 130871080
2-[3-(diethylamino)pyrrolidin-1-yl]sulfonylacetonitrile
CID 55219205
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)acetonitrile
CID 55218571
methyl (3S)-1-(cyanomethylsulfonyl)piperidine-3-carboxylate
CID 115536270
2-[1-(cyanomethylsulfonyl)piperidin-4-yl]acetic acid
CID 79608157
N-[[1-(cyanomethylsulfonyl)piperidin-4-yl]methyl]acetamide
CID 103850354
2-(4-formylpiperazin-1-yl)sulfonylacetonitrile
CID 130652130
2-[2-(aminomethyl)morpholin-4-yl]sulfonylacetonitrile
CID 114398486
2-[(3R,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]sulfonylacetonitrile
CID 131142457
3-(cyanomethyl)-N,N-dimethylpyrrolidine-1-sulfonamide
CID 131196763
2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]acetonitrile
CID 107271376
2-[(4-methyl-3-oxo-1,4-diazepan-1-yl)sulfonyl]acetonitrile
CID 102847384

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfanylpyrrolidin-1-yl)sulfonylacetonitrile?
The IUPAC name of 2-(3-methylsulfanylpyrrolidin-1-yl)sulfonylacetonitrile (CID 130758441) is 2-(3-methylsulfanylpyrrolidin-1-yl)sulfonylacetonitrile.
What is the SMILES notation for 2-(3-methylsulfanylpyrrolidin-1-yl)sulfonylacetonitrile?
The canonical SMILES for 2-(3-methylsulfanylpyrrolidin-1-yl)sulfonylacetonitrile is CSC1CCN(S(=O)(=O)CC#N)C1.
What is the InChIKey of 2-(3-methylsulfanylpyrrolidin-1-yl)sulfonylacetonitrile?
The InChIKey is BKDMQGVJJROTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O2S2/c1-12-7-2-4-9(6-7)13(10,11)5-3-8/h7H,2,4-6H2,1H3.
What are the key properties of 2-(3-methylsulfanylpyrrolidin-1-yl)sulfonylacetonitrile?
2-(3-methylsulfanylpyrrolidin-1-yl)sulfonylacetonitrile has a molecular weight of 220.32 g/mol, XLogP of 0.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfanylpyrrolidin-1-yl)sulfonylacetonitrile is sourced from PubChem (CID 130758441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).