1-[2-(tert-butylsulfanylmethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone

C19H29NOS — CID 119105799

IUPAC1-[2-(tert-butylsulfanylmethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone
SMILESCc1cccc(CC(=O)N2CCCCC2CSC(C)(C)C)c1
InChIInChI=1S/C19H29NOS/c1-15-8-7-9-16(12-15)13-18(21)20-11-6-5-10-17(20)14-22-19(2,3)4/h7-9,12,17H,5-6,10-11,13-14H2,1-4H3
InChIKeyUMCZZNHUQFEGAY-UHFFFAOYSA-N
MW319.51 g/mol
LogP4.45
Rot. Bonds4

About 1-[2-(tert-butylsulfanylmethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone

1-[2-(tert-butylsulfanylmethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone (PubChem CID 119105799) has the molecular formula C19H29NOS and a molecular weight of 319.51 g/mol. Its IUPAC name is 1-[2-(tert-butylsulfanylmethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone.

Molecular Properties

Compound Name1-[2-(tert-butylsulfanylmethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone
PubChem CID119105799
Molecular FormulaC19H29NOS
Molecular Weight319.51 g/mol
Exact Mass319.20
IUPAC Name1-[2-(tert-butylsulfanylmethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone
SMILESCc1cccc(CC(=O)N2CCCCC2CSC(C)(C)C)c1
InChIInChI=1S/C19H29NOS/c1-15-8-7-9-16(12-15)13-18(21)20-11-6-5-10-17(20)14-22-19(2,3)4/h7-9,12,17H,5-6,10-11,13-14H2,1-4H3
InChIKeyUMCZZNHUQFEGAY-UHFFFAOYSA-N
XLogP4.45
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.51
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(aminomethyl)azepan-1-yl]-2-(3-methylphenyl)ethanone
CID 116639946
1-[2-(2-hydroxypropyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone
CID 79548752
1-[2-(2-hydroxypropyl)azepan-1-yl]-2-(3-methylphenyl)ethanone
CID 79540297
1-[(2S)-2-(tert-butylsulfanylmethyl)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one
CID 129356966
[2-(tert-butylsulfanylmethyl)piperidin-1-yl]-(3-methylsulfanylphenyl)methanone
CID 121023048
1-[2-(tert-butylsulfanylmethyl)piperidin-1-yl]-2-methoxyethanone
CID 119105804
1-(2-ethylpiperidin-1-yl)-2-(3-hydroxyphenyl)ethanone
CID 61399838
1-[2-(aminomethyl)piperidin-1-yl]-3-(3-methylphenyl)propan-1-one
CID 62366943
2-(3-aminophenyl)-1-(2-ethylpiperidin-1-yl)ethanone
CID 62498346
1-[2-(aminomethyl)azepan-1-yl]-3-(3-methylphenyl)propan-1-one
CID 116639940
1-tert-butylsulfanyl-3-(3-methylphenyl)propan-2-one
CID 65133870
2-(3-methylphenyl)-1-[(2S)-2-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]ethanone
CID 92560694

Frequently Asked Questions

What is the IUPAC name of 1-[2-(tert-butylsulfanylmethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone?
The IUPAC name of 1-[2-(tert-butylsulfanylmethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone (CID 119105799) is 1-[2-(tert-butylsulfanylmethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone.
What is the SMILES notation for 1-[2-(tert-butylsulfanylmethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone?
The canonical SMILES for 1-[2-(tert-butylsulfanylmethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone is Cc1cccc(CC(=O)N2CCCCC2CSC(C)(C)C)c1.
What is the InChIKey of 1-[2-(tert-butylsulfanylmethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone?
The InChIKey is UMCZZNHUQFEGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NOS/c1-15-8-7-9-16(12-15)13-18(21)20-11-6-5-10-17(20)14-22-19(2,3)4/h7-9,12,17H,5-6,10-11,13-14H2,1-4H3.
What are the key properties of 1-[2-(tert-butylsulfanylmethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone?
1-[2-(tert-butylsulfanylmethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone has a molecular weight of 319.51 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(tert-butylsulfanylmethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone is sourced from PubChem (CID 119105799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).