3-[(4-bromothiophen-2-yl)methyl]-3-cyclopentylazetidine

C13H18BrNS — CID 112571345

IUPAC3-[(4-bromothiophen-2-yl)methyl]-3-cyclopentylazetidine
SMILESBrc1csc(CC2(C3CCCC3)CNC2)c1
InChIInChI=1S/C13H18BrNS/c14-11-5-12(16-7-11)6-13(8-15-9-13)10-3-1-2-4-10/h5,7,10,15H,1-4,6,8-9H2
InChIKeyZXMMITCWSRXQOO-UHFFFAOYSA-N
MW300.26 g/mol
LogP3.83
Rot. Bonds3

About 3-[(4-bromothiophen-2-yl)methyl]-3-cyclopentylazetidine

3-[(4-bromothiophen-2-yl)methyl]-3-cyclopentylazetidine (PubChem CID 112571345) has the molecular formula C13H18BrNS and a molecular weight of 300.26 g/mol. Its IUPAC name is 3-[(4-bromothiophen-2-yl)methyl]-3-cyclopentylazetidine.

Molecular Properties

Compound Name3-[(4-bromothiophen-2-yl)methyl]-3-cyclopentylazetidine
PubChem CID112571345
Molecular FormulaC13H18BrNS
Molecular Weight300.26 g/mol
Exact Mass299.03
IUPAC Name3-[(4-bromothiophen-2-yl)methyl]-3-cyclopentylazetidine
SMILESBrc1csc(CC2(C3CCCC3)CNC2)c1
InChIInChI=1S/C13H18BrNS/c14-11-5-12(16-7-11)6-13(8-15-9-13)10-3-1-2-4-10/h5,7,10,15H,1-4,6,8-9H2
InChIKeyZXMMITCWSRXQOO-UHFFFAOYSA-N
XLogP3.83
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(4-bromothiophen-2-yl)methyl]-3-(3-chlorophenyl)azetidine
CID 79460593
2-(aminomethyl)-2-[(4-bromothiophen-2-yl)methyl]cyclohexan-1-ol
CID 65394644
1-[(4-bromothiophen-2-yl)methyl]-4-methylcyclohexan-1-ol
CID 65147574
4-bromo-2-(cyclohexylsulfanylmethyl)thiophene
CID 63457423
4-bromo-2-[[1-(bromomethyl)cyclobutyl]methyl]thiophene
CID 66049313
4-[(4-bromothiophen-2-yl)methyl]azepane
CID 83262138
1-[(4-bromothiophen-2-yl)methyl]-2-methylsulfonylcyclopentan-1-ol
CID 65154190
1-[(4-bromothiophen-2-yl)methyl]-2-cyclopropyl-2,5,5-trimethylpiperazine
CID 64841899
N-[[2-[(4-bromothiophen-2-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-amine
CID 55195272
N-[(4-bromothiophen-2-yl)methyl]-N,2-dimethylcyclohexan-1-amine
CID 55218464
[1-[(4-bromothiophen-2-yl)methyl]cyclopropyl]methanamine
CID 66025971
2-[2-(4-bromothiophen-2-yl)ethyl]azepane
CID 107355607

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromothiophen-2-yl)methyl]-3-cyclopentylazetidine?
The IUPAC name of 3-[(4-bromothiophen-2-yl)methyl]-3-cyclopentylazetidine (CID 112571345) is 3-[(4-bromothiophen-2-yl)methyl]-3-cyclopentylazetidine.
What is the SMILES notation for 3-[(4-bromothiophen-2-yl)methyl]-3-cyclopentylazetidine?
The canonical SMILES for 3-[(4-bromothiophen-2-yl)methyl]-3-cyclopentylazetidine is Brc1csc(CC2(C3CCCC3)CNC2)c1.
What is the InChIKey of 3-[(4-bromothiophen-2-yl)methyl]-3-cyclopentylazetidine?
The InChIKey is ZXMMITCWSRXQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNS/c14-11-5-12(16-7-11)6-13(8-15-9-13)10-3-1-2-4-10/h5,7,10,15H,1-4,6,8-9H2.
What are the key properties of 3-[(4-bromothiophen-2-yl)methyl]-3-cyclopentylazetidine?
3-[(4-bromothiophen-2-yl)methyl]-3-cyclopentylazetidine has a molecular weight of 300.26 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromothiophen-2-yl)methyl]-3-cyclopentylazetidine is sourced from PubChem (CID 112571345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).