(3-methoxy-3-methylpiperidin-1-yl)-(2-methyl-5-sulfanylphenyl)methanone

C15H21NO2S — CID 107396054

IUPAC(3-methoxy-3-methylpiperidin-1-yl)-(2-methyl-5-sulfanylphenyl)methanone
SMILESCOC1(C)CCCN(C(=O)c2cc(S)ccc2C)C1
InChIInChI=1S/C15H21NO2S/c1-11-5-6-12(19)9-13(11)14(17)16-8-4-7-15(2,10-16)18-3/h5-6,9,19H,4,7-8,10H2,1-3H3
InChIKeySKMSOBHNVACOBT-UHFFFAOYSA-N
MW279.40 g/mol
LogP2.92
Rot. Bonds2

About (3-methoxy-3-methylpiperidin-1-yl)-(2-methyl-5-sulfanylphenyl)methanone

(3-methoxy-3-methylpiperidin-1-yl)-(2-methyl-5-sulfanylphenyl)methanone (PubChem CID 107396054) has the molecular formula C15H21NO2S and a molecular weight of 279.40 g/mol. Its IUPAC name is (3-methoxy-3-methylpiperidin-1-yl)-(2-methyl-5-sulfanylphenyl)methanone.

Molecular Properties

Compound Name(3-methoxy-3-methylpiperidin-1-yl)-(2-methyl-5-sulfanylphenyl)methanone
PubChem CID107396054
Molecular FormulaC15H21NO2S
Molecular Weight279.40 g/mol
Exact Mass279.13
IUPAC Name(3-methoxy-3-methylpiperidin-1-yl)-(2-methyl-5-sulfanylphenyl)methanone
SMILESCOC1(C)CCCN(C(=O)c2cc(S)ccc2C)C1
InChIInChI=1S/C15H21NO2S/c1-11-5-6-12(19)9-13(11)14(17)16-8-4-7-15(2,10-16)18-3/h5-6,9,19H,4,7-8,10H2,1-3H3
InChIKeySKMSOBHNVACOBT-UHFFFAOYSA-N
XLogP2.92
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(4-hydroxy-4-methylazepan-1-yl)-(2-methyl-5-sulfanylphenyl)methanone
CID 107408933
(2-hydroxy-3-methylphenyl)-(3-methoxy-3-methylpiperidin-1-yl)methanone
CID 107392968
(4-hydroxy-3-methylphenyl)-(3-methoxy-3-methylpiperidin-1-yl)methanone
CID 107470864
3-azaspiro[5.5]undecan-3-yl-(2-methyl-5-sulfanylphenyl)methanone
CID 107028893
(2-fluoro-4-methoxyphenyl)-(3-methoxy-3-methylpiperidin-1-yl)methanone
CID 107392243
(4-hydroxyphenyl)-(3-methoxy-3-methylpiperidin-1-yl)methanone
CID 107392960
(2-chloro-3-pyridinyl)-(3-methoxy-3-methylpiperidin-1-yl)methanone
CID 107392246
(3,5-dibromophenyl)-(3-methoxy-3-methylpiperidin-1-yl)methanone
CID 107470761
(2-fluoro-5-sulfanylphenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 107036045
2-(3-methoxy-3-methylpiperidine-1-carbonyl)benzenesulfonyl chloride
CID 107392530
[(3S)-3-methoxy-3-methylpiperidin-1-yl]-(3,4,5-trifluorophenyl)methanone
CID 124679751
(5-amino-1H-pyrazol-4-yl)-(3-methoxy-3-methylpiperidin-1-yl)methanone
CID 107394146

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-3-methylpiperidin-1-yl)-(2-methyl-5-sulfanylphenyl)methanone?
The IUPAC name of (3-methoxy-3-methylpiperidin-1-yl)-(2-methyl-5-sulfanylphenyl)methanone (CID 107396054) is (3-methoxy-3-methylpiperidin-1-yl)-(2-methyl-5-sulfanylphenyl)methanone.
What is the SMILES notation for (3-methoxy-3-methylpiperidin-1-yl)-(2-methyl-5-sulfanylphenyl)methanone?
The canonical SMILES for (3-methoxy-3-methylpiperidin-1-yl)-(2-methyl-5-sulfanylphenyl)methanone is COC1(C)CCCN(C(=O)c2cc(S)ccc2C)C1.
What is the InChIKey of (3-methoxy-3-methylpiperidin-1-yl)-(2-methyl-5-sulfanylphenyl)methanone?
The InChIKey is SKMSOBHNVACOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-11-5-6-12(19)9-13(11)14(17)16-8-4-7-15(2,10-16)18-3/h5-6,9,19H,4,7-8,10H2,1-3H3.
What are the key properties of (3-methoxy-3-methylpiperidin-1-yl)-(2-methyl-5-sulfanylphenyl)methanone?
(3-methoxy-3-methylpiperidin-1-yl)-(2-methyl-5-sulfanylphenyl)methanone has a molecular weight of 279.40 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-3-methylpiperidin-1-yl)-(2-methyl-5-sulfanylphenyl)methanone is sourced from PubChem (CID 107396054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).