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

C15H20ClNOS — CID 79205658

IUPAC[2-(2-chloroethyl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone
SMILESCSc1ccccc1C(=O)N1CCCCC1CCCl
InChIInChI=1S/C15H20ClNOS/c1-19-14-8-3-2-7-13(14)15(18)17-11-5-4-6-12(17)9-10-16/h2-3,7-8,12H,4-6,9-11H2,1H3
InChIKeyNKDPVYKKKHKXRE-UHFFFAOYSA-N
MW297.85 g/mol
LogP4.03
Rot. Bonds4

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

[2-(2-chloroethyl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone (PubChem CID 79205658) has the molecular formula C15H20ClNOS and a molecular weight of 297.85 g/mol. Its IUPAC name is [2-(2-chloroethyl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone.

Molecular Properties

Compound Name[2-(2-chloroethyl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone
PubChem CID79205658
Molecular FormulaC15H20ClNOS
Molecular Weight297.85 g/mol
Exact Mass297.10
IUPAC Name[2-(2-chloroethyl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone
SMILESCSc1ccccc1C(=O)N1CCCCC1CCCl
InChIInChI=1S/C15H20ClNOS/c1-19-14-8-3-2-7-13(14)15(18)17-11-5-4-6-12(17)9-10-16/h2-3,7-8,12H,4-6,9-11H2,1H3
InChIKeyNKDPVYKKKHKXRE-UHFFFAOYSA-N
XLogP4.03
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.85
LogP ≤ 54.03
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-(chloromethyl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone
CID 116639289
[2-(2-chloroethyl)piperidin-1-yl]-(2-chlorophenyl)methanone
CID 63394055
[2-(2-chloroethyl)piperidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone
CID 63393444
(2-methylsulfanylphenyl)-[2-(morpholin-4-ylmethyl)piperidin-1-yl]methanone
CID 70768311
[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-(1-methylpyrrol-2-yl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone
CID 112810410
(2-hydroxyphenyl)-(2-propylpiperidin-1-yl)methanone
CID 83056508
[2-(2-chloroethyl)piperidin-1-yl]-pyridin-2-ylmethanone
CID 55187043
[2-(2-chloroethyl)piperidin-1-yl]-(4-methylthiophen-3-yl)methanone
CID 79808164
(2-methylsulfanylphenyl)-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 79213916
[2-(2-chloroethyl)piperidin-1-yl]-(3-methylphenyl)methanone
CID 55187614

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloroethyl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone?
The IUPAC name of [2-(2-chloroethyl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone (CID 79205658) is [2-(2-chloroethyl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone.
What is the SMILES notation for [2-(2-chloroethyl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone?
The canonical SMILES for [2-(2-chloroethyl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone is CSc1ccccc1C(=O)N1CCCCC1CCCl.
What is the InChIKey of [2-(2-chloroethyl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone?
The InChIKey is NKDPVYKKKHKXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNOS/c1-19-14-8-3-2-7-13(14)15(18)17-11-5-4-6-12(17)9-10-16/h2-3,7-8,12H,4-6,9-11H2,1H3.
What are the key properties of [2-(2-chloroethyl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone?
[2-(2-chloroethyl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone has a molecular weight of 297.85 g/mol, XLogP of 4.03, 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-methylsulfanylphenyl)methanone is sourced from PubChem (CID 79205658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).