3,5,6-trimethyl-4-methylsulfanyl-1-oxidopiperidin-1-ium-2-carbonitrile

C10H18N2OS — CID 163790127

IUPAC3,5,6-trimethyl-4-methylsulfanyl-1-oxidopiperidin-1-ium-2-carbonitrile
SMILESCSC1C(C)C(C)[NH+]([O-])C(C#N)C1C
InChIInChI=1S/C10H18N2OS/c1-6-8(3)12(13)9(5-11)7(2)10(6)14-4/h6-10,12H,1-4H3
InChIKeyMVYKEOOVICAXTR-UHFFFAOYSA-N
MW214.33 g/mol
LogP0.67
Rot. Bonds1

About 3,5,6-trimethyl-4-methylsulfanyl-1-oxidopiperidin-1-ium-2-carbonitrile

3,5,6-trimethyl-4-methylsulfanyl-1-oxidopiperidin-1-ium-2-carbonitrile (PubChem CID 163790127) has the molecular formula C10H18N2OS and a molecular weight of 214.33 g/mol. Its IUPAC name is 3,5,6-trimethyl-4-methylsulfanyl-1-oxidopiperidin-1-ium-2-carbonitrile.

Molecular Properties

Compound Name3,5,6-trimethyl-4-methylsulfanyl-1-oxidopiperidin-1-ium-2-carbonitrile
PubChem CID163790127
Molecular FormulaC10H18N2OS
Molecular Weight214.33 g/mol
Exact Mass214.11
IUPAC Name3,5,6-trimethyl-4-methylsulfanyl-1-oxidopiperidin-1-ium-2-carbonitrile
SMILESCSC1C(C)C(C)[NH+]([O-])C(C#N)C1C
InChIInChI=1S/C10H18N2OS/c1-6-8(3)12(13)9(5-11)7(2)10(6)14-4/h6-10,12H,1-4H3
InChIKeyMVYKEOOVICAXTR-UHFFFAOYSA-N
XLogP0.67
TPSA51.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5,6-trimethyl-4-methylsulfanyl-1-oxidopiperidin-1-ium-2-carbonitrile?
The IUPAC name of 3,5,6-trimethyl-4-methylsulfanyl-1-oxidopiperidin-1-ium-2-carbonitrile (CID 163790127) is 3,5,6-trimethyl-4-methylsulfanyl-1-oxidopiperidin-1-ium-2-carbonitrile.
What is the SMILES notation for 3,5,6-trimethyl-4-methylsulfanyl-1-oxidopiperidin-1-ium-2-carbonitrile?
The canonical SMILES for 3,5,6-trimethyl-4-methylsulfanyl-1-oxidopiperidin-1-ium-2-carbonitrile is CSC1C(C)C(C)[NH+]([O-])C(C#N)C1C.
What is the InChIKey of 3,5,6-trimethyl-4-methylsulfanyl-1-oxidopiperidin-1-ium-2-carbonitrile?
The InChIKey is MVYKEOOVICAXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2OS/c1-6-8(3)12(13)9(5-11)7(2)10(6)14-4/h6-10,12H,1-4H3.
What are the key properties of 3,5,6-trimethyl-4-methylsulfanyl-1-oxidopiperidin-1-ium-2-carbonitrile?
3,5,6-trimethyl-4-methylsulfanyl-1-oxidopiperidin-1-ium-2-carbonitrile has a molecular weight of 214.33 g/mol, XLogP of 0.67, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6-trimethyl-4-methylsulfanyl-1-oxidopiperidin-1-ium-2-carbonitrile is sourced from PubChem (CID 163790127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).