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

C15H19Cl2NOS — CID 63393444

IUPAC[2-(2-chloroethyl)piperidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone
SMILESCSc1ccc(Cl)c(C(=O)N2CCCCC2CCCl)c1
InChIInChI=1S/C15H19Cl2NOS/c1-20-12-5-6-14(17)13(10-12)15(19)18-9-3-2-4-11(18)7-8-16/h5-6,10-11H,2-4,7-9H2,1H3
InChIKeyXDZOXMNMXZPNRJ-UHFFFAOYSA-N
MW332.30 g/mol
LogP4.69
Rot. Bonds4

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

[2-(2-chloroethyl)piperidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone (PubChem CID 63393444) has the molecular formula C15H19Cl2NOS and a molecular weight of 332.30 g/mol. Its IUPAC name is [2-(2-chloroethyl)piperidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone.

Molecular Properties

Compound Name[2-(2-chloroethyl)piperidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone
PubChem CID63393444
Molecular FormulaC15H19Cl2NOS
Molecular Weight332.30 g/mol
Exact Mass331.06
IUPAC Name[2-(2-chloroethyl)piperidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone
SMILESCSc1ccc(Cl)c(C(=O)N2CCCCC2CCCl)c1
InChIInChI=1S/C15H19Cl2NOS/c1-20-12-5-6-14(17)13(10-12)15(19)18-9-3-2-4-11(18)7-8-16/h5-6,10-11H,2-4,7-9H2,1H3
InChIKeyXDZOXMNMXZPNRJ-UHFFFAOYSA-N
XLogP4.69
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.30
LogP ≤ 54.69
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

2-[1-(2-chloro-5-methylsulfanylbenzoyl)pyrrolidin-2-yl]acetic acid
CID 61371464
[2-(2-chloroethyl)piperidin-1-yl]-(2-chlorophenyl)methanone
CID 63394055
[2-(2-chloroethyl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 79205658
[2-(2-chloroethyl)piperidin-1-yl]-(2-fluoro-5-methylphenyl)methanone
CID 55186852
[2-(2-chloroethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone
CID 55188177
(2-chloro-5-hydroxyphenyl)-(2-ethylpiperidin-1-yl)methanone
CID 106501379
(2S)-1-(2-chloro-5-methylsulfanylbenzoyl)-N-cyclopropylpyrrolidine-2-carboxamide
CID 94061701
(2R)-1-(2-chloro-5-methylsulfanylbenzoyl)-N-cyclopropylpyrrolidine-2-carboxamide
CID 94061700
[2-(2-chloroethyl)piperidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone
CID 114021795
[2-(2-chloroethyl)piperidin-1-yl]-(4-methylthiophen-3-yl)methanone
CID 79808164
[2-(2-chloroethyl)piperidin-1-yl]-(4-fluoro-3-methylphenyl)methanone
CID 63393830
(2-chloro-5-methylsulfanylphenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 112766798

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloroethyl)piperidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone?
The IUPAC name of [2-(2-chloroethyl)piperidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone (CID 63393444) is [2-(2-chloroethyl)piperidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone.
What is the SMILES notation for [2-(2-chloroethyl)piperidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone?
The canonical SMILES for [2-(2-chloroethyl)piperidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone is CSc1ccc(Cl)c(C(=O)N2CCCCC2CCCl)c1.
What is the InChIKey of [2-(2-chloroethyl)piperidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone?
The InChIKey is XDZOXMNMXZPNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl2NOS/c1-20-12-5-6-14(17)13(10-12)15(19)18-9-3-2-4-11(18)7-8-16/h5-6,10-11H,2-4,7-9H2,1H3.
What are the key properties of [2-(2-chloroethyl)piperidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone?
[2-(2-chloroethyl)piperidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone has a molecular weight of 332.30 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloroethyl)piperidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone is sourced from PubChem (CID 63393444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).