1-[(2S)-2-(tert-butylsulfanylmethyl)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one

C20H31NOS — CID 129356966

IUPAC1-[(2S)-2-(tert-butylsulfanylmethyl)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one
SMILESCc1ccccc1CCC(=O)N1CCCC[C@H]1CSC(C)(C)C
InChIInChI=1S/C20H31NOS/c1-16-9-5-6-10-17(16)12-13-19(22)21-14-8-7-11-18(21)15-23-20(2,3)4/h5-6,9-10,18H,7-8,11-15H2,1-4H3/t18-/m0/s1
InChIKeyKJWVHJRTJHWFGX-SFHVURJKSA-N
MW333.54 g/mol
LogP4.84
Rot. Bonds5

About 1-[(2S)-2-(tert-butylsulfanylmethyl)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one

1-[(2S)-2-(tert-butylsulfanylmethyl)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one (PubChem CID 129356966) has the molecular formula C20H31NOS and a molecular weight of 333.54 g/mol. Its IUPAC name is 1-[(2S)-2-(tert-butylsulfanylmethyl)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-(tert-butylsulfanylmethyl)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one
PubChem CID129356966
Molecular FormulaC20H31NOS
Molecular Weight333.54 g/mol
Exact Mass333.21
IUPAC Name1-[(2S)-2-(tert-butylsulfanylmethyl)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one
SMILESCc1ccccc1CCC(=O)N1CCCC[C@H]1CSC(C)(C)C
InChIInChI=1S/C20H31NOS/c1-16-9-5-6-10-17(16)12-13-19(22)21-14-8-7-11-18(21)15-23-20(2,3)4/h5-6,9-10,18H,7-8,11-15H2,1-4H3/t18-/m0/s1
InChIKeyKJWVHJRTJHWFGX-SFHVURJKSA-N
XLogP4.84
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.54
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(aminomethyl)azepan-1-yl]-3-(2-methylphenyl)propan-1-one
CID 116639941
1-[2-(chloromethyl)azepan-1-yl]-3-(2-methylphenyl)propan-1-one
CID 116639223
1-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]-3-(2-methylphenyl)propan-1-one
CID 124569843
1-[2-(tert-butylsulfanylmethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone
CID 119105799
methyl (2R)-1-[3-(2-methylphenyl)propanoyl]piperidine-2-carboxylate
CID 79835578
1-[2-(tert-butylsulfanylmethyl)piperidin-1-yl]-2-methoxyethanone
CID 119105804
(2R,3R)-2-methyl-1-[3-(2-methylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 122115329
2-[(2S)-1-[2-(2-methylphenyl)acetyl]piperidin-2-yl]acetamide
CID 95293984
1-[2-(2-hydroxyethyl)piperidin-1-yl]-3-(2-hydroxyphenyl)propan-1-one
CID 60742305
1-[(2S)-2-(aminomethyl)piperidin-1-yl]-3-(2-chlorophenyl)propan-1-one
CID 124573392
1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-3-(2-methylphenyl)propan-1-one
CID 110797863
3-(2-ethoxyphenyl)-1-[2-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 43421333

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(tert-butylsulfanylmethyl)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one?
The IUPAC name of 1-[(2S)-2-(tert-butylsulfanylmethyl)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one (CID 129356966) is 1-[(2S)-2-(tert-butylsulfanylmethyl)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one.
What is the SMILES notation for 1-[(2S)-2-(tert-butylsulfanylmethyl)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one?
The canonical SMILES for 1-[(2S)-2-(tert-butylsulfanylmethyl)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one is Cc1ccccc1CCC(=O)N1CCCC[C@H]1CSC(C)(C)C.
What is the InChIKey of 1-[(2S)-2-(tert-butylsulfanylmethyl)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one?
The InChIKey is KJWVHJRTJHWFGX-SFHVURJKSA-N. The full InChI is InChI=1S/C20H31NOS/c1-16-9-5-6-10-17(16)12-13-19(22)21-14-8-7-11-18(21)15-23-20(2,3)4/h5-6,9-10,18H,7-8,11-15H2,1-4H3/t18-/m0/s1.
What are the key properties of 1-[(2S)-2-(tert-butylsulfanylmethyl)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one?
1-[(2S)-2-(tert-butylsulfanylmethyl)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one has a molecular weight of 333.54 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(tert-butylsulfanylmethyl)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one is sourced from PubChem (CID 129356966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).