[2-(bromomethyl)azepan-1-yl]-(3-chlorothiophen-2-yl)methanone

C12H15BrClNOS — CID 116639344

IUPAC[2-(bromomethyl)azepan-1-yl]-(3-chlorothiophen-2-yl)methanone
SMILESO=C(c1sccc1Cl)N1CCCCCC1CBr
InChIInChI=1S/C12H15BrClNOS/c13-8-9-4-2-1-3-6-15(9)12(16)11-10(14)5-7-17-11/h5,7,9H,1-4,6,8H2
InChIKeyYMNMNUQJXAUVLS-UHFFFAOYSA-N
MW336.68 g/mol
LogP4.18
Rot. Bonds2

About [2-(bromomethyl)azepan-1-yl]-(3-chlorothiophen-2-yl)methanone

[2-(bromomethyl)azepan-1-yl]-(3-chlorothiophen-2-yl)methanone (PubChem CID 116639344) has the molecular formula C12H15BrClNOS and a molecular weight of 336.68 g/mol. Its IUPAC name is [2-(bromomethyl)azepan-1-yl]-(3-chlorothiophen-2-yl)methanone.

Molecular Properties

Compound Name[2-(bromomethyl)azepan-1-yl]-(3-chlorothiophen-2-yl)methanone
PubChem CID116639344
Molecular FormulaC12H15BrClNOS
Molecular Weight336.68 g/mol
Exact Mass334.97
IUPAC Name[2-(bromomethyl)azepan-1-yl]-(3-chlorothiophen-2-yl)methanone
SMILESO=C(c1sccc1Cl)N1CCCCCC1CBr
InChIInChI=1S/C12H15BrClNOS/c13-8-9-4-2-1-3-6-15(9)12(16)11-10(14)5-7-17-11/h5,7,9H,1-4,6,8H2
InChIKeyYMNMNUQJXAUVLS-UHFFFAOYSA-N
XLogP4.18
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.68
LogP ≤ 54.18
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-(bromomethyl)azepan-1-yl]-(3-chloro-4-methylthiophen-2-yl)methanone
CID 103406238
[2-(bromomethyl)azepan-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone
CID 116639438
(4-bromo-3-chlorophenyl)-[2-(bromomethyl)azepan-1-yl]methanone
CID 116639514
[2-(bromomethyl)azepan-1-yl]-(3,5-dichlorophenyl)methanone
CID 116639616
(3-ethylthiophen-2-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116636453
[2-(bromomethyl)piperidin-1-yl]-(3-chloro-4-methylphenyl)methanone
CID 80659471
[2-(bromomethyl)piperidin-1-yl]-(2-chloro-4-fluorophenyl)methanone
CID 80658555
[2-(bromomethyl)azepan-1-yl]-(4-fluorophenyl)methanone
CID 116639648
[2-(bromomethyl)azepan-1-yl]-(4-methoxyphenyl)methanone
CID 116639403
[2-(bromomethyl)azepan-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 116639422
[2-(bromomethyl)azepan-1-yl]-(2-methylphenyl)methanone
CID 116639448
(3-bromothiophen-2-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 66261291

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)azepan-1-yl]-(3-chlorothiophen-2-yl)methanone?
The IUPAC name of [2-(bromomethyl)azepan-1-yl]-(3-chlorothiophen-2-yl)methanone (CID 116639344) is [2-(bromomethyl)azepan-1-yl]-(3-chlorothiophen-2-yl)methanone.
What is the SMILES notation for [2-(bromomethyl)azepan-1-yl]-(3-chlorothiophen-2-yl)methanone?
The canonical SMILES for [2-(bromomethyl)azepan-1-yl]-(3-chlorothiophen-2-yl)methanone is O=C(c1sccc1Cl)N1CCCCCC1CBr.
What is the InChIKey of [2-(bromomethyl)azepan-1-yl]-(3-chlorothiophen-2-yl)methanone?
The InChIKey is YMNMNUQJXAUVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClNOS/c13-8-9-4-2-1-3-6-15(9)12(16)11-10(14)5-7-17-11/h5,7,9H,1-4,6,8H2.
What are the key properties of [2-(bromomethyl)azepan-1-yl]-(3-chlorothiophen-2-yl)methanone?
[2-(bromomethyl)azepan-1-yl]-(3-chlorothiophen-2-yl)methanone has a molecular weight of 336.68 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)azepan-1-yl]-(3-chlorothiophen-2-yl)methanone is sourced from PubChem (CID 116639344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).