2-methoxy-1-(4-methylsulfanylpiperidin-1-yl)ethanone

C9H17NO2S — CID 170068863

IUPAC2-methoxy-1-(4-methylsulfanylpiperidin-1-yl)ethanone
SMILESCOCC(=O)N1CCC(SC)CC1
InChIInChI=1S/C9H17NO2S/c1-12-7-9(11)10-5-3-8(13-2)4-6-10/h8H,3-7H2,1-2H3
InChIKeyNSSPDMKFJQVUGJ-UHFFFAOYSA-N
MW203.31 g/mol
LogP0.99
Rot. Bonds3

About 2-methoxy-1-(4-methylsulfanylpiperidin-1-yl)ethanone

2-methoxy-1-(4-methylsulfanylpiperidin-1-yl)ethanone (PubChem CID 170068863) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is 2-methoxy-1-(4-methylsulfanylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-methoxy-1-(4-methylsulfanylpiperidin-1-yl)ethanone
PubChem CID170068863
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name2-methoxy-1-(4-methylsulfanylpiperidin-1-yl)ethanone
SMILESCOCC(=O)N1CCC(SC)CC1
InChIInChI=1S/C9H17NO2S/c1-12-7-9(11)10-5-3-8(13-2)4-6-10/h8H,3-7H2,1-2H3
InChIKeyNSSPDMKFJQVUGJ-UHFFFAOYSA-N
XLogP0.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-(4-methylsulfanylpiperidin-1-yl)ethanone?
The IUPAC name of 2-methoxy-1-(4-methylsulfanylpiperidin-1-yl)ethanone (CID 170068863) is 2-methoxy-1-(4-methylsulfanylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-methoxy-1-(4-methylsulfanylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-methoxy-1-(4-methylsulfanylpiperidin-1-yl)ethanone is COCC(=O)N1CCC(SC)CC1.
What is the InChIKey of 2-methoxy-1-(4-methylsulfanylpiperidin-1-yl)ethanone?
The InChIKey is NSSPDMKFJQVUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-12-7-9(11)10-5-3-8(13-2)4-6-10/h8H,3-7H2,1-2H3.
What are the key properties of 2-methoxy-1-(4-methylsulfanylpiperidin-1-yl)ethanone?
2-methoxy-1-(4-methylsulfanylpiperidin-1-yl)ethanone has a molecular weight of 203.31 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-(4-methylsulfanylpiperidin-1-yl)ethanone is sourced from PubChem (CID 170068863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).