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

C14H17BrClNOS — CID 80677819

IUPAC[4-(bromomethyl)piperidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone
SMILESCSc1ccc(Cl)c(C(=O)N2CCC(CBr)CC2)c1
InChIInChI=1S/C14H17BrClNOS/c1-19-11-2-3-13(16)12(8-11)14(18)17-6-4-10(9-15)5-7-17/h2-3,8,10H,4-7,9H2,1H3
InChIKeyKQLCCKREOZCCCM-UHFFFAOYSA-N
MW362.72 g/mol
LogP4.31
Rot. Bonds3

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

[4-(bromomethyl)piperidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone (PubChem CID 80677819) has the molecular formula C14H17BrClNOS and a molecular weight of 362.72 g/mol. Its IUPAC name is [4-(bromomethyl)piperidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone.

Molecular Properties

Compound Name[4-(bromomethyl)piperidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone
PubChem CID80677819
Molecular FormulaC14H17BrClNOS
Molecular Weight362.72 g/mol
Exact Mass360.99
IUPAC Name[4-(bromomethyl)piperidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone
SMILESCSc1ccc(Cl)c(C(=O)N2CCC(CBr)CC2)c1
InChIInChI=1S/C14H17BrClNOS/c1-19-11-2-3-13(16)12(8-11)14(18)17-6-4-10(9-15)5-7-17/h2-3,8,10H,4-7,9H2,1H3
InChIKeyKQLCCKREOZCCCM-UHFFFAOYSA-N
XLogP4.31
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.72
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-bromoethoxy)piperidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone
CID 82687777
[3-(aminomethyl)pyrrolidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone
CID 62069294
(2-chloro-5-methylsulfanylphenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119562535
[3-(aminomethyl)pyrrolidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone;hydrochloride
CID 119485849
(2-chloro-5-methylsulfanylphenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62916589
(2-chloro-5-methylsulfanylphenyl)-(3-methylpiperidin-1-yl)methanone
CID 78776798
(2-chloro-5-methylsulfanylphenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 112765531
(3-amino-5-methylpiperidin-1-yl)-(2-chloro-5-methylsulfanylphenyl)methanone
CID 79994151
[4-(2-chloro-5-methylsulfanylbenzoyl)piperazin-1-yl]-(4-ethylphenyl)methanone
CID 32770596
(2-chloro-5-methylsulfanylphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride
CID 119417080
[4-(bromomethyl)piperidin-1-yl]-(5-chloro-2-methoxyphenyl)methanone
CID 80677434
(2-chloro-5-methylsulfanylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120997116

Frequently Asked Questions

What is the IUPAC name of [4-(bromomethyl)piperidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone?
The IUPAC name of [4-(bromomethyl)piperidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone (CID 80677819) is [4-(bromomethyl)piperidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone.
What is the SMILES notation for [4-(bromomethyl)piperidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone?
The canonical SMILES for [4-(bromomethyl)piperidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone is CSc1ccc(Cl)c(C(=O)N2CCC(CBr)CC2)c1.
What is the InChIKey of [4-(bromomethyl)piperidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone?
The InChIKey is KQLCCKREOZCCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClNOS/c1-19-11-2-3-13(16)12(8-11)14(18)17-6-4-10(9-15)5-7-17/h2-3,8,10H,4-7,9H2,1H3.
What are the key properties of [4-(bromomethyl)piperidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone?
[4-(bromomethyl)piperidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone has a molecular weight of 362.72 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(bromomethyl)piperidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone is sourced from PubChem (CID 80677819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).