3-(3-methylsulfanylpiperidin-1-yl)butanenitrile

C10H18N2S — CID 131043304

IUPAC3-(3-methylsulfanylpiperidin-1-yl)butanenitrile
SMILESCSC1CCCN(C(C)CC#N)C1
InChIInChI=1S/C10H18N2S/c1-9(5-6-11)12-7-3-4-10(8-12)13-2/h9-10H,3-5,7-8H2,1-2H3
InChIKeyQGUDSJUDELDDCS-UHFFFAOYSA-N
MW198.33 g/mol
LogP2.12
Rot. Bonds3

About 3-(3-methylsulfanylpiperidin-1-yl)butanenitrile

3-(3-methylsulfanylpiperidin-1-yl)butanenitrile (PubChem CID 131043304) has the molecular formula C10H18N2S and a molecular weight of 198.33 g/mol. Its IUPAC name is 3-(3-methylsulfanylpiperidin-1-yl)butanenitrile.

Molecular Properties

Compound Name3-(3-methylsulfanylpiperidin-1-yl)butanenitrile
PubChem CID131043304
Molecular FormulaC10H18N2S
Molecular Weight198.33 g/mol
Exact Mass198.12
IUPAC Name3-(3-methylsulfanylpiperidin-1-yl)butanenitrile
SMILESCSC1CCCN(C(C)CC#N)C1
InChIInChI=1S/C10H18N2S/c1-9(5-6-11)12-7-3-4-10(8-12)13-2/h9-10H,3-5,7-8H2,1-2H3
InChIKeyQGUDSJUDELDDCS-UHFFFAOYSA-N
XLogP2.12
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylsulfanylpiperidin-1-yl)butanenitrile?
The IUPAC name of 3-(3-methylsulfanylpiperidin-1-yl)butanenitrile (CID 131043304) is 3-(3-methylsulfanylpiperidin-1-yl)butanenitrile.
What is the SMILES notation for 3-(3-methylsulfanylpiperidin-1-yl)butanenitrile?
The canonical SMILES for 3-(3-methylsulfanylpiperidin-1-yl)butanenitrile is CSC1CCCN(C(C)CC#N)C1.
What is the InChIKey of 3-(3-methylsulfanylpiperidin-1-yl)butanenitrile?
The InChIKey is QGUDSJUDELDDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2S/c1-9(5-6-11)12-7-3-4-10(8-12)13-2/h9-10H,3-5,7-8H2,1-2H3.
What are the key properties of 3-(3-methylsulfanylpiperidin-1-yl)butanenitrile?
3-(3-methylsulfanylpiperidin-1-yl)butanenitrile has a molecular weight of 198.33 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylsulfanylpiperidin-1-yl)butanenitrile is sourced from PubChem (CID 131043304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).