(2-bromo-5-sulfanylphenyl)-[4-(methoxymethyl)piperidin-1-yl]methanone

C14H18BrNO2S — CID 107030318

IUPAC(2-bromo-5-sulfanylphenyl)-[4-(methoxymethyl)piperidin-1-yl]methanone
SMILESCOCC1CCN(C(=O)c2cc(S)ccc2Br)CC1
InChIInChI=1S/C14H18BrNO2S/c1-18-9-10-4-6-16(7-5-10)14(17)12-8-11(19)2-3-13(12)15/h2-3,8,10,19H,4-7,9H2,1H3
InChIKeyFBEYSNBMHJWORK-UHFFFAOYSA-N
MW344.27 g/mol
LogP3.24
Rot. Bonds3

About (2-bromo-5-sulfanylphenyl)-[4-(methoxymethyl)piperidin-1-yl]methanone

(2-bromo-5-sulfanylphenyl)-[4-(methoxymethyl)piperidin-1-yl]methanone (PubChem CID 107030318) has the molecular formula C14H18BrNO2S and a molecular weight of 344.27 g/mol. Its IUPAC name is (2-bromo-5-sulfanylphenyl)-[4-(methoxymethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromo-5-sulfanylphenyl)-[4-(methoxymethyl)piperidin-1-yl]methanone
PubChem CID107030318
Molecular FormulaC14H18BrNO2S
Molecular Weight344.27 g/mol
Exact Mass343.02
IUPAC Name(2-bromo-5-sulfanylphenyl)-[4-(methoxymethyl)piperidin-1-yl]methanone
SMILESCOCC1CCN(C(=O)c2cc(S)ccc2Br)CC1
InChIInChI=1S/C14H18BrNO2S/c1-18-9-10-4-6-16(7-5-10)14(17)12-8-11(19)2-3-13(12)15/h2-3,8,10,19H,4-7,9H2,1H3
InChIKeyFBEYSNBMHJWORK-UHFFFAOYSA-N
XLogP3.24
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.27
LogP ≤ 53.24
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-methoxypiperidin-1-yl)methanone
CID 107022638
(2-bromo-4-fluorophenyl)-[4-(methoxymethyl)piperidin-1-yl]methanone
CID 63979402
1-(2-bromo-5-sulfanylbenzoyl)piperidine-4-carboxamide
CID 107020826
(2-bromo-5-sulfanylphenyl)-(4-cyclopropylpiperazin-1-yl)methanone
CID 107024684
(2-bromo-5-sulfanylphenyl)-(4,4-diethylpiperidin-1-yl)methanone
CID 107029315
(3-aminopiperidin-1-yl)-(2-bromo-5-sulfanylphenyl)methanone
CID 107023960
(2-iodophenyl)-[4-(methoxymethyl)piperidin-1-yl]methanone
CID 63980357
(2-bromo-5-methylphenyl)-[4-(bromomethyl)piperidin-1-yl]methanone
CID 81117231
(2-fluorophenyl)-[4-(methoxymethyl)piperidin-1-yl]methanone
CID 63977657
(2-bromo-5-sulfanylphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone
CID 107028580
(2-bromo-5-methoxyphenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 80550754
(2-bromo-5-methylphenyl)-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone
CID 81002288

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-sulfanylphenyl)-[4-(methoxymethyl)piperidin-1-yl]methanone?
The IUPAC name of (2-bromo-5-sulfanylphenyl)-[4-(methoxymethyl)piperidin-1-yl]methanone (CID 107030318) is (2-bromo-5-sulfanylphenyl)-[4-(methoxymethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (2-bromo-5-sulfanylphenyl)-[4-(methoxymethyl)piperidin-1-yl]methanone?
The canonical SMILES for (2-bromo-5-sulfanylphenyl)-[4-(methoxymethyl)piperidin-1-yl]methanone is COCC1CCN(C(=O)c2cc(S)ccc2Br)CC1.
What is the InChIKey of (2-bromo-5-sulfanylphenyl)-[4-(methoxymethyl)piperidin-1-yl]methanone?
The InChIKey is FBEYSNBMHJWORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2S/c1-18-9-10-4-6-16(7-5-10)14(17)12-8-11(19)2-3-13(12)15/h2-3,8,10,19H,4-7,9H2,1H3.
What are the key properties of (2-bromo-5-sulfanylphenyl)-[4-(methoxymethyl)piperidin-1-yl]methanone?
(2-bromo-5-sulfanylphenyl)-[4-(methoxymethyl)piperidin-1-yl]methanone has a molecular weight of 344.27 g/mol, XLogP of 3.24, 3 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-(methoxymethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 107030318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).