1-[(2-bromothiophen-3-yl)methyl]-3-propan-2-ylazetidine

C11H16BrNS — CID 127007438

IUPAC1-[(2-bromothiophen-3-yl)methyl]-3-propan-2-ylazetidine
SMILESCC(C)C1CN(Cc2ccsc2Br)C1
InChIInChI=1S/C11H16BrNS/c1-8(2)10-6-13(7-10)5-9-3-4-14-11(9)12/h3-4,8,10H,5-7H2,1-2H3
InChIKeyKKGROUBNPPLMRT-UHFFFAOYSA-N
MW274.23 g/mol
LogP3.60
Rot. Bonds3

About 1-[(2-bromothiophen-3-yl)methyl]-3-propan-2-ylazetidine

1-[(2-bromothiophen-3-yl)methyl]-3-propan-2-ylazetidine (PubChem CID 127007438) has the molecular formula C11H16BrNS and a molecular weight of 274.23 g/mol. Its IUPAC name is 1-[(2-bromothiophen-3-yl)methyl]-3-propan-2-ylazetidine.

Molecular Properties

Compound Name1-[(2-bromothiophen-3-yl)methyl]-3-propan-2-ylazetidine
PubChem CID127007438
Molecular FormulaC11H16BrNS
Molecular Weight274.23 g/mol
Exact Mass273.02
IUPAC Name1-[(2-bromothiophen-3-yl)methyl]-3-propan-2-ylazetidine
SMILESCC(C)C1CN(Cc2ccsc2Br)C1
InChIInChI=1S/C11H16BrNS/c1-8(2)10-6-13(7-10)5-9-3-4-14-11(9)12/h3-4,8,10H,5-7H2,1-2H3
InChIKeyKKGROUBNPPLMRT-UHFFFAOYSA-N
XLogP3.60
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.23
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromothiophen-3-yl)methyl]-3-propan-2-ylazetidine?
The IUPAC name of 1-[(2-bromothiophen-3-yl)methyl]-3-propan-2-ylazetidine (CID 127007438) is 1-[(2-bromothiophen-3-yl)methyl]-3-propan-2-ylazetidine.
What is the SMILES notation for 1-[(2-bromothiophen-3-yl)methyl]-3-propan-2-ylazetidine?
The canonical SMILES for 1-[(2-bromothiophen-3-yl)methyl]-3-propan-2-ylazetidine is CC(C)C1CN(Cc2ccsc2Br)C1.
What is the InChIKey of 1-[(2-bromothiophen-3-yl)methyl]-3-propan-2-ylazetidine?
The InChIKey is KKGROUBNPPLMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNS/c1-8(2)10-6-13(7-10)5-9-3-4-14-11(9)12/h3-4,8,10H,5-7H2,1-2H3.
What are the key properties of 1-[(2-bromothiophen-3-yl)methyl]-3-propan-2-ylazetidine?
1-[(2-bromothiophen-3-yl)methyl]-3-propan-2-ylazetidine has a molecular weight of 274.23 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromothiophen-3-yl)methyl]-3-propan-2-ylazetidine is sourced from PubChem (CID 127007438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).