(2-bromo-5-sulfanylphenyl)-(4-methoxypiperidin-1-yl)methanone

C13H16BrNO2S — CID 107022638

IUPAC(2-bromo-5-sulfanylphenyl)-(4-methoxypiperidin-1-yl)methanone
SMILESCOC1CCN(C(=O)c2cc(S)ccc2Br)CC1
InChIInChI=1S/C13H16BrNO2S/c1-17-9-4-6-15(7-5-9)13(16)11-8-10(18)2-3-12(11)14/h2-3,8-9,18H,4-7H2,1H3
InChIKeyHMICERIBYRJXTL-UHFFFAOYSA-N
MW330.25 g/mol
LogP2.99
Rot. Bonds2

About (2-bromo-5-sulfanylphenyl)-(4-methoxypiperidin-1-yl)methanone

(2-bromo-5-sulfanylphenyl)-(4-methoxypiperidin-1-yl)methanone (PubChem CID 107022638) has the molecular formula C13H16BrNO2S and a molecular weight of 330.25 g/mol. Its IUPAC name is (2-bromo-5-sulfanylphenyl)-(4-methoxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name(2-bromo-5-sulfanylphenyl)-(4-methoxypiperidin-1-yl)methanone
PubChem CID107022638
Molecular FormulaC13H16BrNO2S
Molecular Weight330.25 g/mol
Exact Mass329.01
IUPAC Name(2-bromo-5-sulfanylphenyl)-(4-methoxypiperidin-1-yl)methanone
SMILESCOC1CCN(C(=O)c2cc(S)ccc2Br)CC1
InChIInChI=1S/C13H16BrNO2S/c1-17-9-4-6-15(7-5-9)13(16)11-8-10(18)2-3-12(11)14/h2-3,8-9,18H,4-7H2,1H3
InChIKeyHMICERIBYRJXTL-UHFFFAOYSA-N
XLogP2.99
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 52.99
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-bromo-5-sulfanylphenyl)-[4-(methoxymethyl)piperidin-1-yl]methanone
CID 107030318
4-bromo-3-(4-methoxypiperidine-1-carbonyl)benzenesulfonamide
CID 60729832
1-(2-bromo-5-sulfanylbenzoyl)piperidine-4-carboxamide
CID 107020826
(2-bromo-5-sulfanylphenyl)-(4-cyclopropylpiperazin-1-yl)methanone
CID 107024684
(4-bromo-3-methylphenyl)-(4-methoxypiperidin-1-yl)methanone
CID 112705709
(2-bromo-5-sulfanylphenyl)-(4,4-diethylpiperidin-1-yl)methanone
CID 107029315
(2-bromophenyl)-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]methanone
CID 90616521
(2-bromo-5-sulfanylphenyl)-(3-piperidin-1-ylpyrrolidin-1-yl)methanone
CID 107029385
(4,5-dibromothiophen-2-yl)-(4-methoxypiperidin-1-yl)methanone
CID 47131293
(3-aminopiperidin-1-yl)-(2-bromo-5-sulfanylphenyl)methanone
CID 107023960
(8-bromonaphthalen-1-yl)-(4-methoxypiperidin-1-yl)methanone
CID 171661899
(2-bromo-5-sulfanylphenyl)-[3-(dimethylamino)piperidin-1-yl]methanone
CID 107031635

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-sulfanylphenyl)-(4-methoxypiperidin-1-yl)methanone?
The IUPAC name of (2-bromo-5-sulfanylphenyl)-(4-methoxypiperidin-1-yl)methanone (CID 107022638) is (2-bromo-5-sulfanylphenyl)-(4-methoxypiperidin-1-yl)methanone.
What is the SMILES notation for (2-bromo-5-sulfanylphenyl)-(4-methoxypiperidin-1-yl)methanone?
The canonical SMILES for (2-bromo-5-sulfanylphenyl)-(4-methoxypiperidin-1-yl)methanone is COC1CCN(C(=O)c2cc(S)ccc2Br)CC1.
What is the InChIKey of (2-bromo-5-sulfanylphenyl)-(4-methoxypiperidin-1-yl)methanone?
The InChIKey is HMICERIBYRJXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2S/c1-17-9-4-6-15(7-5-9)13(16)11-8-10(18)2-3-12(11)14/h2-3,8-9,18H,4-7H2,1H3.
What are the key properties of (2-bromo-5-sulfanylphenyl)-(4-methoxypiperidin-1-yl)methanone?
(2-bromo-5-sulfanylphenyl)-(4-methoxypiperidin-1-yl)methanone has a molecular weight of 330.25 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-sulfanylphenyl)-(4-methoxypiperidin-1-yl)methanone is sourced from PubChem (CID 107022638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).