(2-bromo-5-sulfanylphenyl)-(4,4-diethylpiperidin-1-yl)methanone

C16H22BrNOS — CID 107029315

IUPAC(2-bromo-5-sulfanylphenyl)-(4,4-diethylpiperidin-1-yl)methanone
SMILESCCC1(CC)CCN(C(=O)c2cc(S)ccc2Br)CC1
InChIInChI=1S/C16H22BrNOS/c1-3-16(4-2)7-9-18(10-8-16)15(19)13-11-12(20)5-6-14(13)17/h5-6,11,20H,3-4,7-10H2,1-2H3
InChIKeyBVNXXBQCLAUKNG-UHFFFAOYSA-N
MW356.33 g/mol
LogP4.78
Rot. Bonds3

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

(2-bromo-5-sulfanylphenyl)-(4,4-diethylpiperidin-1-yl)methanone (PubChem CID 107029315) has the molecular formula C16H22BrNOS and a molecular weight of 356.33 g/mol. Its IUPAC name is (2-bromo-5-sulfanylphenyl)-(4,4-diethylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(2-bromo-5-sulfanylphenyl)-(4,4-diethylpiperidin-1-yl)methanone
PubChem CID107029315
Molecular FormulaC16H22BrNOS
Molecular Weight356.33 g/mol
Exact Mass355.06
IUPAC Name(2-bromo-5-sulfanylphenyl)-(4,4-diethylpiperidin-1-yl)methanone
SMILESCCC1(CC)CCN(C(=O)c2cc(S)ccc2Br)CC1
InChIInChI=1S/C16H22BrNOS/c1-3-16(4-2)7-9-18(10-8-16)15(19)13-11-12(20)5-6-14(13)17/h5-6,11,20H,3-4,7-10H2,1-2H3
InChIKeyBVNXXBQCLAUKNG-UHFFFAOYSA-N
XLogP4.78
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 54.78
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-chloro-5-sulfanylphenyl)-(4,4-diethylpiperidin-1-yl)methanone
CID 107029313
(2-bromo-5-methylphenyl)-(3,3-diethylpyrrolidin-1-yl)methanone
CID 81110144
(2-bromo-5-sulfanylphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone
CID 107028580
(2-bromo-5-sulfanylphenyl)-(3,3,4-trimethylpiperazin-1-yl)methanone
CID 107029870
(2-bromo-5-methylphenyl)-(4-ethyl-4-methylpiperidin-1-yl)methanone
CID 81109492
(2-bromo-5-sulfanylphenyl)-(4-methoxypiperidin-1-yl)methanone
CID 107022638
(2-bromo-5-sulfanylphenyl)-[4-(methoxymethyl)piperidin-1-yl]methanone
CID 107030318
(2-bromo-5-sulfanylphenyl)-(4-cyclopropylpiperazin-1-yl)methanone
CID 107024684
(2-bromo-3-methylphenyl)-(4,4-diethylpiperidin-1-yl)methanone
CID 107982520
1-(2-bromo-5-sulfanylbenzoyl)piperidine-4-carboxamide
CID 107020826
(2-amino-5-hydroxyphenyl)-(4,4-diethylpiperidin-1-yl)methanone
CID 107075240
1-(2-bromo-5-methylbenzoyl)-4-ethylpiperidine-4-carboxylic acid
CID 81110769

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-sulfanylphenyl)-(4,4-diethylpiperidin-1-yl)methanone?
The IUPAC name of (2-bromo-5-sulfanylphenyl)-(4,4-diethylpiperidin-1-yl)methanone (CID 107029315) is (2-bromo-5-sulfanylphenyl)-(4,4-diethylpiperidin-1-yl)methanone.
What is the SMILES notation for (2-bromo-5-sulfanylphenyl)-(4,4-diethylpiperidin-1-yl)methanone?
The canonical SMILES for (2-bromo-5-sulfanylphenyl)-(4,4-diethylpiperidin-1-yl)methanone is CCC1(CC)CCN(C(=O)c2cc(S)ccc2Br)CC1.
What is the InChIKey of (2-bromo-5-sulfanylphenyl)-(4,4-diethylpiperidin-1-yl)methanone?
The InChIKey is BVNXXBQCLAUKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNOS/c1-3-16(4-2)7-9-18(10-8-16)15(19)13-11-12(20)5-6-14(13)17/h5-6,11,20H,3-4,7-10H2,1-2H3.
What are the key properties of (2-bromo-5-sulfanylphenyl)-(4,4-diethylpiperidin-1-yl)methanone?
(2-bromo-5-sulfanylphenyl)-(4,4-diethylpiperidin-1-yl)methanone has a molecular weight of 356.33 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-sulfanylphenyl)-(4,4-diethylpiperidin-1-yl)methanone is sourced from PubChem (CID 107029315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).