(2-bromo-5-sulfanylphenyl)-(2,5-dimethylpiperidin-1-yl)methanone

C14H18BrNOS — CID 107031486

IUPAC(2-bromo-5-sulfanylphenyl)-(2,5-dimethylpiperidin-1-yl)methanone
SMILESCC1CCC(C)N(C(=O)c2cc(S)ccc2Br)C1
InChIInChI=1S/C14H18BrNOS/c1-9-3-4-10(2)16(8-9)14(17)12-7-11(18)5-6-13(12)15/h5-7,9-10,18H,3-4,8H2,1-2H3
InChIKeyZXFFSHQOMJCBKQ-UHFFFAOYSA-N
MW328.28 g/mol
LogP4.00
Rot. Bonds1

About (2-bromo-5-sulfanylphenyl)-(2,5-dimethylpiperidin-1-yl)methanone

(2-bromo-5-sulfanylphenyl)-(2,5-dimethylpiperidin-1-yl)methanone (PubChem CID 107031486) has the molecular formula C14H18BrNOS and a molecular weight of 328.28 g/mol. Its IUPAC name is (2-bromo-5-sulfanylphenyl)-(2,5-dimethylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(2-bromo-5-sulfanylphenyl)-(2,5-dimethylpiperidin-1-yl)methanone
PubChem CID107031486
Molecular FormulaC14H18BrNOS
Molecular Weight328.28 g/mol
Exact Mass327.03
IUPAC Name(2-bromo-5-sulfanylphenyl)-(2,5-dimethylpiperidin-1-yl)methanone
SMILESCC1CCC(C)N(C(=O)c2cc(S)ccc2Br)C1
InChIInChI=1S/C14H18BrNOS/c1-9-3-4-10(2)16(8-9)14(17)12-7-11(18)5-6-13(12)15/h5-7,9-10,18H,3-4,8H2,1-2H3
InChIKeyZXFFSHQOMJCBKQ-UHFFFAOYSA-N
XLogP4.00
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dimethylpiperidin-1-yl)-(2-sulfanylphenyl)methanone
CID 107031487
(5-bromo-2-iodophenyl)-(2,5-dimethylpiperidin-1-yl)methanone
CID 103713351
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-bromo-5-sulfanylphenyl)methanone
CID 107036666
6-methyl-1-(2-methyl-5-sulfanylbenzoyl)piperidine-3-carboxamide
CID 107026180
1-(2-bromo-5-sulfanylbenzoyl)-N-methylpyrrolidine-2-carboxamide
CID 107026043
2-bromo-5-[(2,5-dimethylpiperidine-1-carbonyl)amino]benzoic acid
CID 115296961
(2,5-dimethylpiperidin-1-yl)-(2-hydroxy-5-iodophenyl)methanone
CID 103524349
(2,6-dichloro-3-pyridinyl)-(2,5-dimethylpiperidin-1-yl)methanone
CID 103714430
(2-bromo-5-sulfanylphenyl)-(4-methoxypiperidin-1-yl)methanone
CID 107022638
(2-bromo-5-sulfanylphenyl)-(4-cyclopropylpiperazin-1-yl)methanone
CID 107024684
(2-bromo-5-sulfanylphenyl)-[3-(dimethylamino)piperidin-1-yl]methanone
CID 107031635
(3-aminopiperidin-1-yl)-(2-bromo-5-sulfanylphenyl)methanone
CID 107023960

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-sulfanylphenyl)-(2,5-dimethylpiperidin-1-yl)methanone?
The IUPAC name of (2-bromo-5-sulfanylphenyl)-(2,5-dimethylpiperidin-1-yl)methanone (CID 107031486) is (2-bromo-5-sulfanylphenyl)-(2,5-dimethylpiperidin-1-yl)methanone.
What is the SMILES notation for (2-bromo-5-sulfanylphenyl)-(2,5-dimethylpiperidin-1-yl)methanone?
The canonical SMILES for (2-bromo-5-sulfanylphenyl)-(2,5-dimethylpiperidin-1-yl)methanone is CC1CCC(C)N(C(=O)c2cc(S)ccc2Br)C1.
What is the InChIKey of (2-bromo-5-sulfanylphenyl)-(2,5-dimethylpiperidin-1-yl)methanone?
The InChIKey is ZXFFSHQOMJCBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNOS/c1-9-3-4-10(2)16(8-9)14(17)12-7-11(18)5-6-13(12)15/h5-7,9-10,18H,3-4,8H2,1-2H3.
What are the key properties of (2-bromo-5-sulfanylphenyl)-(2,5-dimethylpiperidin-1-yl)methanone?
(2-bromo-5-sulfanylphenyl)-(2,5-dimethylpiperidin-1-yl)methanone has a molecular weight of 328.28 g/mol, XLogP of 4.00, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-sulfanylphenyl)-(2,5-dimethylpiperidin-1-yl)methanone is sourced from PubChem (CID 107031486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).