4-methylsulfanyl-1-(2-propan-2-yloxyethylsulfonyl)piperidine-4-carbonitrile

C12H22N2O3S2 — CID 79594377

IUPAC4-methylsulfanyl-1-(2-propan-2-yloxyethylsulfonyl)piperidine-4-carbonitrile
SMILESCSC1(C#N)CCN(S(=O)(=O)CCOC(C)C)CC1
InChIInChI=1S/C12H22N2O3S2/c1-11(2)17-8-9-19(15,16)14-6-4-12(10-13,18-3)5-7-14/h11H,4-9H2,1-3H3
InChIKeyYFBDFDOJLOCRQT-UHFFFAOYSA-N
MW306.45 g/mol
LogP1.46
Rot. Bonds6

About 4-methylsulfanyl-1-(2-propan-2-yloxyethylsulfonyl)piperidine-4-carbonitrile

4-methylsulfanyl-1-(2-propan-2-yloxyethylsulfonyl)piperidine-4-carbonitrile (PubChem CID 79594377) has the molecular formula C12H22N2O3S2 and a molecular weight of 306.45 g/mol. Its IUPAC name is 4-methylsulfanyl-1-(2-propan-2-yloxyethylsulfonyl)piperidine-4-carbonitrile.

Molecular Properties

Compound Name4-methylsulfanyl-1-(2-propan-2-yloxyethylsulfonyl)piperidine-4-carbonitrile
PubChem CID79594377
Molecular FormulaC12H22N2O3S2
Molecular Weight306.45 g/mol
Exact Mass306.11
IUPAC Name4-methylsulfanyl-1-(2-propan-2-yloxyethylsulfonyl)piperidine-4-carbonitrile
SMILESCSC1(C#N)CCN(S(=O)(=O)CCOC(C)C)CC1
InChIInChI=1S/C12H22N2O3S2/c1-11(2)17-8-9-19(15,16)14-6-4-12(10-13,18-3)5-7-14/h11H,4-9H2,1-3H3
InChIKeyYFBDFDOJLOCRQT-UHFFFAOYSA-N
XLogP1.46
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-1-(2-propan-2-yloxyethylsulfonyl)piperidine-4-carbonitrile?
The IUPAC name of 4-methylsulfanyl-1-(2-propan-2-yloxyethylsulfonyl)piperidine-4-carbonitrile (CID 79594377) is 4-methylsulfanyl-1-(2-propan-2-yloxyethylsulfonyl)piperidine-4-carbonitrile.
What is the SMILES notation for 4-methylsulfanyl-1-(2-propan-2-yloxyethylsulfonyl)piperidine-4-carbonitrile?
The canonical SMILES for 4-methylsulfanyl-1-(2-propan-2-yloxyethylsulfonyl)piperidine-4-carbonitrile is CSC1(C#N)CCN(S(=O)(=O)CCOC(C)C)CC1.
What is the InChIKey of 4-methylsulfanyl-1-(2-propan-2-yloxyethylsulfonyl)piperidine-4-carbonitrile?
The InChIKey is YFBDFDOJLOCRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S2/c1-11(2)17-8-9-19(15,16)14-6-4-12(10-13,18-3)5-7-14/h11H,4-9H2,1-3H3.
What are the key properties of 4-methylsulfanyl-1-(2-propan-2-yloxyethylsulfonyl)piperidine-4-carbonitrile?
4-methylsulfanyl-1-(2-propan-2-yloxyethylsulfonyl)piperidine-4-carbonitrile has a molecular weight of 306.45 g/mol, XLogP of 1.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-1-(2-propan-2-yloxyethylsulfonyl)piperidine-4-carbonitrile is sourced from PubChem (CID 79594377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).