3-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,1-dioxothiolane-3-carbonitrile

C12H20N2O4S2 — CID 115337682

IUPAC3-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,1-dioxothiolane-3-carbonitrile
SMILESCS(=O)(=O)N1CCCC(CC2(C#N)CCS(=O)(=O)C2)C1
InChIInChI=1S/C12H20N2O4S2/c1-19(15,16)14-5-2-3-11(8-14)7-12(9-13)4-6-20(17,18)10-12/h11H,2-8,10H2,1H3
InChIKeyDKGHPZZNADFIBY-UHFFFAOYSA-N
MW320.44 g/mol
LogP0.38
Rot. Bonds3

About 3-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,1-dioxothiolane-3-carbonitrile

3-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,1-dioxothiolane-3-carbonitrile (PubChem CID 115337682) has the molecular formula C12H20N2O4S2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 3-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,1-dioxothiolane-3-carbonitrile.

Molecular Properties

Compound Name3-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,1-dioxothiolane-3-carbonitrile
PubChem CID115337682
Molecular FormulaC12H20N2O4S2
Molecular Weight320.44 g/mol
Exact Mass320.09
IUPAC Name3-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,1-dioxothiolane-3-carbonitrile
SMILESCS(=O)(=O)N1CCCC(CC2(C#N)CCS(=O)(=O)C2)C1
InChIInChI=1S/C12H20N2O4S2/c1-19(15,16)14-5-2-3-11(8-14)7-12(9-13)4-6-20(17,18)10-12/h11H,2-8,10H2,1H3
InChIKeyDKGHPZZNADFIBY-UHFFFAOYSA-N
XLogP0.38
TPSA95.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohexan-1-ol
CID 79610971
1-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-oxocyclopentane-1-carbonitrile
CID 79623268
3-[[1-(chloromethyl)cyclopropyl]methyl]-1-methylsulfonylpiperidine
CID 79622239
4-hydroxy-4-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohexan-1-one
CID 79610502
N-methyl-1-[1-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohexyl]methanamine
CID 79622813
2-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclopentan-1-ol
CID 79609530
3-fluoro-3-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclobutan-1-amine
CID 112563941
[3-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrolidin-3-yl]methanol
CID 79621983
[1-[(1-methylsulfonylpiperidin-3-yl)methyl]azetidin-3-yl]methanol
CID 79622641
1-(1-hydroxycycloheptyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone
CID 103450370
3-amino-1-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohexan-1-ol
CID 80561478
3-(2,2-dimethylpropyl)-1-methylsulfonylpiperidine
CID 59148098

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,1-dioxothiolane-3-carbonitrile?
The IUPAC name of 3-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,1-dioxothiolane-3-carbonitrile (CID 115337682) is 3-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,1-dioxothiolane-3-carbonitrile.
What is the SMILES notation for 3-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,1-dioxothiolane-3-carbonitrile?
The canonical SMILES for 3-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,1-dioxothiolane-3-carbonitrile is CS(=O)(=O)N1CCCC(CC2(C#N)CCS(=O)(=O)C2)C1.
What is the InChIKey of 3-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,1-dioxothiolane-3-carbonitrile?
The InChIKey is DKGHPZZNADFIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4S2/c1-19(15,16)14-5-2-3-11(8-14)7-12(9-13)4-6-20(17,18)10-12/h11H,2-8,10H2,1H3.
What are the key properties of 3-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,1-dioxothiolane-3-carbonitrile?
3-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,1-dioxothiolane-3-carbonitrile has a molecular weight of 320.44 g/mol, XLogP of 0.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,1-dioxothiolane-3-carbonitrile is sourced from PubChem (CID 115337682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).