[4-(2-bromoethoxy)piperidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone

C15H19BrClNO2S — CID 82687777

IUPAC[4-(2-bromoethoxy)piperidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone
SMILESCSc1ccc(Cl)c(C(=O)N2CCC(OCCBr)CC2)c1
InChIInChI=1S/C15H19BrClNO2S/c1-21-12-2-3-14(17)13(10-12)15(19)18-7-4-11(5-8-18)20-9-6-16/h2-3,10-11H,4-9H2,1H3
InChIKeySNWGOGAZMUDDGH-UHFFFAOYSA-N
MW392.75 g/mol
LogP4.08
Rot. Bonds5

About [4-(2-bromoethoxy)piperidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone

[4-(2-bromoethoxy)piperidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone (PubChem CID 82687777) has the molecular formula C15H19BrClNO2S and a molecular weight of 392.75 g/mol. Its IUPAC name is [4-(2-bromoethoxy)piperidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone.

Molecular Properties

Compound Name[4-(2-bromoethoxy)piperidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone
PubChem CID82687777
Molecular FormulaC15H19BrClNO2S
Molecular Weight392.75 g/mol
Exact Mass391.00
IUPAC Name[4-(2-bromoethoxy)piperidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone
SMILESCSc1ccc(Cl)c(C(=O)N2CCC(OCCBr)CC2)c1
InChIInChI=1S/C15H19BrClNO2S/c1-21-12-2-3-14(17)13(10-12)15(19)18-7-4-11(5-8-18)20-9-6-16/h2-3,10-11H,4-9H2,1H3
InChIKeySNWGOGAZMUDDGH-UHFFFAOYSA-N
XLogP4.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.75
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(bromomethyl)piperidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone
CID 80677819
[4-(2-bromoethoxy)piperidin-1-yl]-(2-chloro-5-hydroxyphenyl)methanone
CID 106503185
[4-(2-bromoethoxy)piperidin-1-yl]-(2-chloro-4-methylphenyl)methanone
CID 106863993
(2-chloro-5-methylsulfanylphenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119562535
[4-(2-bromoethoxy)piperidin-1-yl]-(5-chloro-2-hydroxyphenyl)methanone
CID 82702067
[3-(aminomethyl)pyrrolidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone
CID 62069294
[3-(aminomethyl)pyrrolidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone;hydrochloride
CID 119485849
(2-chloro-5-methylsulfanylphenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62916589
[4-(2-bromoethoxy)piperidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 82700857
[4-(3-aminopropoxy)piperidin-1-yl]-(5-bromo-2-chlorophenyl)methanone
CID 79736213
(2-chloro-5-methylsulfanylphenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 112765531
[4-(2-bromoethoxy)piperidin-1-yl]-(2-hydroxy-5-iodophenyl)methanone
CID 107732684

Frequently Asked Questions

What is the IUPAC name of [4-(2-bromoethoxy)piperidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone?
The IUPAC name of [4-(2-bromoethoxy)piperidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone (CID 82687777) is [4-(2-bromoethoxy)piperidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone.
What is the SMILES notation for [4-(2-bromoethoxy)piperidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone?
The canonical SMILES for [4-(2-bromoethoxy)piperidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone is CSc1ccc(Cl)c(C(=O)N2CCC(OCCBr)CC2)c1.
What is the InChIKey of [4-(2-bromoethoxy)piperidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone?
The InChIKey is SNWGOGAZMUDDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrClNO2S/c1-21-12-2-3-14(17)13(10-12)15(19)18-7-4-11(5-8-18)20-9-6-16/h2-3,10-11H,4-9H2,1H3.
What are the key properties of [4-(2-bromoethoxy)piperidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone?
[4-(2-bromoethoxy)piperidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone has a molecular weight of 392.75 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bromoethoxy)piperidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone is sourced from PubChem (CID 82687777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).