(2-methyl-5-sulfanylphenyl)-(3-propoxypiperidin-1-yl)methanone

C16H23NO2S — CID 107026150

IUPAC(2-methyl-5-sulfanylphenyl)-(3-propoxypiperidin-1-yl)methanone
SMILESCCCOC1CCCN(C(=O)c2cc(S)ccc2C)C1
InChIInChI=1S/C16H23NO2S/c1-3-9-19-13-5-4-8-17(11-13)16(18)15-10-14(20)7-6-12(15)2/h6-7,10,13,20H,3-5,8-9,11H2,1-2H3
InChIKeyDHIRHSYYRILLNS-UHFFFAOYSA-N
MW293.43 g/mol
LogP3.31
Rot. Bonds4

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

(2-methyl-5-sulfanylphenyl)-(3-propoxypiperidin-1-yl)methanone (PubChem CID 107026150) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is (2-methyl-5-sulfanylphenyl)-(3-propoxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name(2-methyl-5-sulfanylphenyl)-(3-propoxypiperidin-1-yl)methanone
PubChem CID107026150
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Name(2-methyl-5-sulfanylphenyl)-(3-propoxypiperidin-1-yl)methanone
SMILESCCCOC1CCCN(C(=O)c2cc(S)ccc2C)C1
InChIInChI=1S/C16H23NO2S/c1-3-9-19-13-5-4-8-17(11-13)16(18)15-10-14(20)7-6-12(15)2/h6-7,10,13,20H,3-5,8-9,11H2,1-2H3
InChIKeyDHIRHSYYRILLNS-UHFFFAOYSA-N
XLogP3.31
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 53.31
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

(2-fluoro-5-methylphenyl)-(3-propoxypiperidin-1-yl)methanone
CID 62512361
(2-amino-5-hydroxyphenyl)-(3-propoxypiperidin-1-yl)methanone
CID 107074802
(4-amino-3-methylphenyl)-(3-propoxypiperidin-1-yl)methanone
CID 61170146
(2-amino-4-chlorophenyl)-(3-propoxypiperidin-1-yl)methanone
CID 61170144
[6-methyl-4-(methylamino)-3-pyridinyl]-(3-propoxypiperidin-1-yl)methanone
CID 81238498
(3-ethoxypiperidin-1-yl)-(2-methylphenyl)methanone
CID 42656402
(3,5-diaminophenyl)-(3-propoxypiperidin-1-yl)methanone
CID 61168973
(4-bromophenyl)-(3-propoxypiperidin-1-yl)methanone
CID 46029100
(4-chlorophenyl)-(3-propoxypiperidin-1-yl)methanone
CID 46029094
1H-indol-3-yl-(3-propoxypiperidin-1-yl)methanone
CID 61171911
[4-(chloromethyl)phenyl]-(3-propoxypiperidin-1-yl)methanone
CID 61169758
(3-aminopyrrolidin-1-yl)-(2-methyl-5-sulfanylphenyl)methanone
CID 107027847

Frequently Asked Questions

What is the IUPAC name of (2-methyl-5-sulfanylphenyl)-(3-propoxypiperidin-1-yl)methanone?
The IUPAC name of (2-methyl-5-sulfanylphenyl)-(3-propoxypiperidin-1-yl)methanone (CID 107026150) is (2-methyl-5-sulfanylphenyl)-(3-propoxypiperidin-1-yl)methanone.
What is the SMILES notation for (2-methyl-5-sulfanylphenyl)-(3-propoxypiperidin-1-yl)methanone?
The canonical SMILES for (2-methyl-5-sulfanylphenyl)-(3-propoxypiperidin-1-yl)methanone is CCCOC1CCCN(C(=O)c2cc(S)ccc2C)C1.
What is the InChIKey of (2-methyl-5-sulfanylphenyl)-(3-propoxypiperidin-1-yl)methanone?
The InChIKey is DHIRHSYYRILLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-3-9-19-13-5-4-8-17(11-13)16(18)15-10-14(20)7-6-12(15)2/h6-7,10,13,20H,3-5,8-9,11H2,1-2H3.
What are the key properties of (2-methyl-5-sulfanylphenyl)-(3-propoxypiperidin-1-yl)methanone?
(2-methyl-5-sulfanylphenyl)-(3-propoxypiperidin-1-yl)methanone has a molecular weight of 293.43 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-5-sulfanylphenyl)-(3-propoxypiperidin-1-yl)methanone is sourced from PubChem (CID 107026150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).