[2-(chloromethyl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone

C15H20ClNOS — CID 116639289

IUPAC[2-(chloromethyl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone
SMILESCSc1ccccc1C(=O)N1CCCCCC1CCl
InChIInChI=1S/C15H20ClNOS/c1-19-14-9-5-4-8-13(14)15(18)17-10-6-2-3-7-12(17)11-16/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3
InChIKeyZLHVPIVZEVBYDN-UHFFFAOYSA-N
MW297.85 g/mol
LogP4.03
Rot. Bonds3

About [2-(chloromethyl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone

[2-(chloromethyl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone (PubChem CID 116639289) has the molecular formula C15H20ClNOS and a molecular weight of 297.85 g/mol. Its IUPAC name is [2-(chloromethyl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone.

Molecular Properties

Compound Name[2-(chloromethyl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone
PubChem CID116639289
Molecular FormulaC15H20ClNOS
Molecular Weight297.85 g/mol
Exact Mass297.10
IUPAC Name[2-(chloromethyl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone
SMILESCSc1ccccc1C(=O)N1CCCCCC1CCl
InChIInChI=1S/C15H20ClNOS/c1-19-14-9-5-4-8-13(14)15(18)17-10-6-2-3-7-12(17)11-16/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3
InChIKeyZLHVPIVZEVBYDN-UHFFFAOYSA-N
XLogP4.03
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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-(2-chloroethyl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 79205658
(2-bromophenyl)-[2-(chloromethyl)azepan-1-yl]methanone
CID 116639241
(2-methylsulfanylphenyl)-[2-(morpholin-4-ylmethyl)piperidin-1-yl]methanone
CID 70768311
[2-(chloromethyl)azepan-1-yl]-naphthalen-1-ylmethanone
CID 116639192
[2-(chloromethyl)azepan-1-yl]-(2,3-dichlorophenyl)methanone
CID 116639124
[2-(chloromethyl)piperidin-1-yl]-(3-hydroxy-2-methylphenyl)methanone
CID 82830458
[2-(chloromethyl)azepan-1-yl]-(2-nitrophenyl)methanone
CID 116639176
[2-(1-methylpyrrol-2-yl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone
CID 112810410
[2-(chloromethyl)azepan-1-yl]-(2-methylfuran-3-yl)methanone
CID 116639120
[2-(chloromethyl)piperidin-1-yl]-(2-hydroxy-3-methoxyphenyl)methanone
CID 63395526
(2-methylsulfanylphenyl)-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 79213916
[2-(chloromethyl)azepan-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 116639011

Frequently Asked Questions

What is the IUPAC name of [2-(chloromethyl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone?
The IUPAC name of [2-(chloromethyl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone (CID 116639289) is [2-(chloromethyl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone.
What is the SMILES notation for [2-(chloromethyl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone?
The canonical SMILES for [2-(chloromethyl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone is CSc1ccccc1C(=O)N1CCCCCC1CCl.
What is the InChIKey of [2-(chloromethyl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone?
The InChIKey is ZLHVPIVZEVBYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNOS/c1-19-14-9-5-4-8-13(14)15(18)17-10-6-2-3-7-12(17)11-16/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3.
What are the key properties of [2-(chloromethyl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone?
[2-(chloromethyl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone has a molecular weight of 297.85 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(chloromethyl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone is sourced from PubChem (CID 116639289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).