2-(4-methylphenyl)sulfanyl-1-piperidin-1-ylethanone

C14H19NOS — CID 879795

IUPAC2-(4-methylphenyl)sulfanyl-1-piperidin-1-ylethanone
SMILESCc1ccc(SCC(=O)N2CCCCC2)cc1
InChIInChI=1S/C14H19NOS/c1-12-5-7-13(8-6-12)17-11-14(16)15-9-3-2-4-10-15/h5-8H,2-4,9-11H2,1H3
InChIKeySHRAJQKNTTWFAA-UHFFFAOYSA-N
MW249.38 g/mol
LogP3.10
Rot. Bonds3

About 2-(4-methylphenyl)sulfanyl-1-piperidin-1-ylethanone

2-(4-methylphenyl)sulfanyl-1-piperidin-1-ylethanone (PubChem CID 879795) has the molecular formula C14H19NOS and a molecular weight of 249.38 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfanyl-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfanyl-1-piperidin-1-ylethanone
PubChem CID879795
Molecular FormulaC14H19NOS
Molecular Weight249.38 g/mol
Exact Mass249.12
IUPAC Name2-(4-methylphenyl)sulfanyl-1-piperidin-1-ylethanone
SMILESCc1ccc(SCC(=O)N2CCCCC2)cc1
InChIInChI=1S/C14H19NOS/c1-12-5-7-13(8-6-12)17-11-14(16)15-9-3-2-4-10-15/h5-8H,2-4,9-11H2,1H3
InChIKeySHRAJQKNTTWFAA-UHFFFAOYSA-N
XLogP3.10
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfanyl-1-piperidin-1-ylethanone?
The IUPAC name of 2-(4-methylphenyl)sulfanyl-1-piperidin-1-ylethanone (CID 879795) is 2-(4-methylphenyl)sulfanyl-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-(4-methylphenyl)sulfanyl-1-piperidin-1-ylethanone?
The canonical SMILES for 2-(4-methylphenyl)sulfanyl-1-piperidin-1-ylethanone is Cc1ccc(SCC(=O)N2CCCCC2)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfanyl-1-piperidin-1-ylethanone?
The InChIKey is SHRAJQKNTTWFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS/c1-12-5-7-13(8-6-12)17-11-14(16)15-9-3-2-4-10-15/h5-8H,2-4,9-11H2,1H3.
What are the key properties of 2-(4-methylphenyl)sulfanyl-1-piperidin-1-ylethanone?
2-(4-methylphenyl)sulfanyl-1-piperidin-1-ylethanone has a molecular weight of 249.38 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfanyl-1-piperidin-1-ylethanone is sourced from PubChem (CID 879795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).