[2-(bromomethyl)azepan-1-yl]-(3-chloro-4-methylthiophen-2-yl)methanone

C13H17BrClNOS — CID 103406238

IUPAC[2-(bromomethyl)azepan-1-yl]-(3-chloro-4-methylthiophen-2-yl)methanone
SMILESCc1csc(C(=O)N2CCCCCC2CBr)c1Cl
InChIInChI=1S/C13H17BrClNOS/c1-9-8-18-12(11(9)15)13(17)16-6-4-2-3-5-10(16)7-14/h8,10H,2-7H2,1H3
InChIKeyHFUZYOZNSVVUAR-UHFFFAOYSA-N
MW350.71 g/mol
LogP4.49
Rot. Bonds2

About [2-(bromomethyl)azepan-1-yl]-(3-chloro-4-methylthiophen-2-yl)methanone

[2-(bromomethyl)azepan-1-yl]-(3-chloro-4-methylthiophen-2-yl)methanone (PubChem CID 103406238) has the molecular formula C13H17BrClNOS and a molecular weight of 350.71 g/mol. Its IUPAC name is [2-(bromomethyl)azepan-1-yl]-(3-chloro-4-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[2-(bromomethyl)azepan-1-yl]-(3-chloro-4-methylthiophen-2-yl)methanone
PubChem CID103406238
Molecular FormulaC13H17BrClNOS
Molecular Weight350.71 g/mol
Exact Mass348.99
IUPAC Name[2-(bromomethyl)azepan-1-yl]-(3-chloro-4-methylthiophen-2-yl)methanone
SMILESCc1csc(C(=O)N2CCCCCC2CBr)c1Cl
InChIInChI=1S/C13H17BrClNOS/c1-9-8-18-12(11(9)15)13(17)16-6-4-2-3-5-10(16)7-14/h8,10H,2-7H2,1H3
InChIKeyHFUZYOZNSVVUAR-UHFFFAOYSA-N
XLogP4.49
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.71
LogP ≤ 54.49
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-chlorothiophen-2-yl)methanone
CID 116639344
2-[1-(3-chloro-4-methylthiophene-2-carbonyl)pyrrolidin-2-yl]acetic acid
CID 103400059
[2-(bromomethyl)azepan-1-yl]-(2-methylphenyl)methanone
CID 116639448
[2-(bromomethyl)piperidin-1-yl]-(3-chloro-4-methylphenyl)methanone
CID 80659471
(3-chloro-4-methylthiophen-2-yl)-cycloheptylmethanone
CID 103407872
[2-(bromomethyl)azepan-1-yl]-(3,5-dichlorophenyl)methanone
CID 116639616
[2-(bromomethyl)azepan-1-yl]-(2,3-dimethylphenyl)methanone
CID 116639567
[2-(bromomethyl)azepan-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 116639624
[2-(bromomethyl)azepan-1-yl]-(4-methoxyphenyl)methanone
CID 116639403
[2-(bromomethyl)piperidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 80658369
N-(2-bromoethyl)-3-chloro-N-cyclohexyl-4-methylthiophene-2-carboxamide
CID 103405905
[2-(bromomethyl)azepan-1-yl]-(3,5-dibromophenyl)methanone
CID 114022996

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)azepan-1-yl]-(3-chloro-4-methylthiophen-2-yl)methanone?
The IUPAC name of [2-(bromomethyl)azepan-1-yl]-(3-chloro-4-methylthiophen-2-yl)methanone (CID 103406238) is [2-(bromomethyl)azepan-1-yl]-(3-chloro-4-methylthiophen-2-yl)methanone.
What is the SMILES notation for [2-(bromomethyl)azepan-1-yl]-(3-chloro-4-methylthiophen-2-yl)methanone?
The canonical SMILES for [2-(bromomethyl)azepan-1-yl]-(3-chloro-4-methylthiophen-2-yl)methanone is Cc1csc(C(=O)N2CCCCCC2CBr)c1Cl.
What is the InChIKey of [2-(bromomethyl)azepan-1-yl]-(3-chloro-4-methylthiophen-2-yl)methanone?
The InChIKey is HFUZYOZNSVVUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNOS/c1-9-8-18-12(11(9)15)13(17)16-6-4-2-3-5-10(16)7-14/h8,10H,2-7H2,1H3.
What are the key properties of [2-(bromomethyl)azepan-1-yl]-(3-chloro-4-methylthiophen-2-yl)methanone?
[2-(bromomethyl)azepan-1-yl]-(3-chloro-4-methylthiophen-2-yl)methanone has a molecular weight of 350.71 g/mol, XLogP of 4.49, 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-chloro-4-methylthiophen-2-yl)methanone is sourced from PubChem (CID 103406238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).