[(2S)-2-(tert-butylsulfanylmethyl)piperidin-1-yl]-[(1S)-cyclohex-3-en-1-yl]methanone

C17H29NOS — CID 129357274

IUPAC[(2S)-2-(tert-butylsulfanylmethyl)piperidin-1-yl]-[(1S)-cyclohex-3-en-1-yl]methanone
SMILESCC(C)(C)SC[C@@H]1CCCCN1C(=O)[C@@H]1CC=CCC1
InChIInChI=1S/C17H29NOS/c1-17(2,3)20-13-15-11-7-8-12-18(15)16(19)14-9-5-4-6-10-14/h4-5,14-15H,6-13H2,1-3H3/t14-,15+/m1/s1
InChIKeyOPOBYQMGRYHRRT-CABCVRRESA-N
MW295.49 g/mol
LogP4.26
Rot. Bonds3

About [(2S)-2-(tert-butylsulfanylmethyl)piperidin-1-yl]-[(1S)-cyclohex-3-en-1-yl]methanone

[(2S)-2-(tert-butylsulfanylmethyl)piperidin-1-yl]-[(1S)-cyclohex-3-en-1-yl]methanone (PubChem CID 129357274) has the molecular formula C17H29NOS and a molecular weight of 295.49 g/mol. Its IUPAC name is [(2S)-2-(tert-butylsulfanylmethyl)piperidin-1-yl]-[(1S)-cyclohex-3-en-1-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-(tert-butylsulfanylmethyl)piperidin-1-yl]-[(1S)-cyclohex-3-en-1-yl]methanone
PubChem CID129357274
Molecular FormulaC17H29NOS
Molecular Weight295.49 g/mol
Exact Mass295.20
IUPAC Name[(2S)-2-(tert-butylsulfanylmethyl)piperidin-1-yl]-[(1S)-cyclohex-3-en-1-yl]methanone
SMILESCC(C)(C)SC[C@@H]1CCCCN1C(=O)[C@@H]1CC=CCC1
InChIInChI=1S/C17H29NOS/c1-17(2,3)20-13-15-11-7-8-12-18(15)16(19)14-9-5-4-6-10-14/h4-5,14-15H,6-13H2,1-3H3/t14-,15+/m1/s1
InChIKeyOPOBYQMGRYHRRT-CABCVRRESA-N
XLogP4.26
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.49
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2-(tert-butylsulfanylmethyl)piperidin-1-yl]-[(3R)-oxolan-3-yl]methanone
CID 129356642
2-[1-(cyclohex-3-ene-1-carbonyl)piperidin-2-yl]acetic acid
CID 54899519
1-[2-(tert-butylsulfanylmethyl)piperidin-1-yl]-2-methoxyethanone
CID 119105804
methyl 2-[1-(cyclohex-3-ene-1-carbonyl)piperidin-2-yl]acetate
CID 54899857
[(1S)-cyclohex-3-en-1-yl]-[(2S)-2-methylpiperidin-1-yl]methanone
CID 40579125
[2-(aminomethyl)piperidin-1-yl]-cyclopent-3-en-1-ylmethanone
CID 64767287
tert-butyl (2S)-1-(cyclohex-3-ene-1-carbonyl)pyrrolidine-2-carboxylate
CID 81003380
[(2R)-2-(tert-butylsulfanylmethyl)piperidin-1-yl]-(3,4-difluorophenyl)methanone
CID 129356913
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-cyclohex-3-en-1-ylmethanone
CID 90585699
cyclopent-3-en-1-yl-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 115316381
2-tert-butylsulfanyl-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116636535
[2-(tert-butylsulfanylmethyl)piperidin-1-yl]-(3-methylsulfanylphenyl)methanone
CID 121023048

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(tert-butylsulfanylmethyl)piperidin-1-yl]-[(1S)-cyclohex-3-en-1-yl]methanone?
The IUPAC name of [(2S)-2-(tert-butylsulfanylmethyl)piperidin-1-yl]-[(1S)-cyclohex-3-en-1-yl]methanone (CID 129357274) is [(2S)-2-(tert-butylsulfanylmethyl)piperidin-1-yl]-[(1S)-cyclohex-3-en-1-yl]methanone.
What is the SMILES notation for [(2S)-2-(tert-butylsulfanylmethyl)piperidin-1-yl]-[(1S)-cyclohex-3-en-1-yl]methanone?
The canonical SMILES for [(2S)-2-(tert-butylsulfanylmethyl)piperidin-1-yl]-[(1S)-cyclohex-3-en-1-yl]methanone is CC(C)(C)SC[C@@H]1CCCCN1C(=O)[C@@H]1CC=CCC1.
What is the InChIKey of [(2S)-2-(tert-butylsulfanylmethyl)piperidin-1-yl]-[(1S)-cyclohex-3-en-1-yl]methanone?
The InChIKey is OPOBYQMGRYHRRT-CABCVRRESA-N. The full InChI is InChI=1S/C17H29NOS/c1-17(2,3)20-13-15-11-7-8-12-18(15)16(19)14-9-5-4-6-10-14/h4-5,14-15H,6-13H2,1-3H3/t14-,15+/m1/s1.
What are the key properties of [(2S)-2-(tert-butylsulfanylmethyl)piperidin-1-yl]-[(1S)-cyclohex-3-en-1-yl]methanone?
[(2S)-2-(tert-butylsulfanylmethyl)piperidin-1-yl]-[(1S)-cyclohex-3-en-1-yl]methanone has a molecular weight of 295.49 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(tert-butylsulfanylmethyl)piperidin-1-yl]-[(1S)-cyclohex-3-en-1-yl]methanone is sourced from PubChem (CID 129357274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).