1-(3-fluoro-3-methylpiperidin-1-yl)-2-methylsulfanylethanone

C9H16FNOS — CID 126790668

IUPAC1-(3-fluoro-3-methylpiperidin-1-yl)-2-methylsulfanylethanone
SMILESCSCC(=O)N1CCCC(C)(F)C1
InChIInChI=1S/C9H16FNOS/c1-9(10)4-3-5-11(7-9)8(12)6-13-2/h3-7H2,1-2H3
InChIKeyJDCNXSMOWIHDTC-UHFFFAOYSA-N
MW205.30 g/mol
LogP1.70
Rot. Bonds2

About 1-(3-fluoro-3-methylpiperidin-1-yl)-2-methylsulfanylethanone

1-(3-fluoro-3-methylpiperidin-1-yl)-2-methylsulfanylethanone (PubChem CID 126790668) has the molecular formula C9H16FNOS and a molecular weight of 205.30 g/mol. Its IUPAC name is 1-(3-fluoro-3-methylpiperidin-1-yl)-2-methylsulfanylethanone.

Molecular Properties

Compound Name1-(3-fluoro-3-methylpiperidin-1-yl)-2-methylsulfanylethanone
PubChem CID126790668
Molecular FormulaC9H16FNOS
Molecular Weight205.30 g/mol
Exact Mass205.09
IUPAC Name1-(3-fluoro-3-methylpiperidin-1-yl)-2-methylsulfanylethanone
SMILESCSCC(=O)N1CCCC(C)(F)C1
InChIInChI=1S/C9H16FNOS/c1-9(10)4-3-5-11(7-9)8(12)6-13-2/h3-7H2,1-2H3
InChIKeyJDCNXSMOWIHDTC-UHFFFAOYSA-N
XLogP1.70
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-3-methylpiperidin-1-yl)-2-methylsulfanylethanone?
The IUPAC name of 1-(3-fluoro-3-methylpiperidin-1-yl)-2-methylsulfanylethanone (CID 126790668) is 1-(3-fluoro-3-methylpiperidin-1-yl)-2-methylsulfanylethanone.
What is the SMILES notation for 1-(3-fluoro-3-methylpiperidin-1-yl)-2-methylsulfanylethanone?
The canonical SMILES for 1-(3-fluoro-3-methylpiperidin-1-yl)-2-methylsulfanylethanone is CSCC(=O)N1CCCC(C)(F)C1.
What is the InChIKey of 1-(3-fluoro-3-methylpiperidin-1-yl)-2-methylsulfanylethanone?
The InChIKey is JDCNXSMOWIHDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16FNOS/c1-9(10)4-3-5-11(7-9)8(12)6-13-2/h3-7H2,1-2H3.
What are the key properties of 1-(3-fluoro-3-methylpiperidin-1-yl)-2-methylsulfanylethanone?
1-(3-fluoro-3-methylpiperidin-1-yl)-2-methylsulfanylethanone has a molecular weight of 205.30 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-3-methylpiperidin-1-yl)-2-methylsulfanylethanone is sourced from PubChem (CID 126790668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).