1-[(4-bromothiophen-3-yl)methyl]-3-methylazetidine

C9H12BrNS — CID 131155618

IUPAC1-[(4-bromothiophen-3-yl)methyl]-3-methylazetidine
SMILESCC1CN(Cc2cscc2Br)C1
InChIInChI=1S/C9H12BrNS/c1-7-2-11(3-7)4-8-5-12-6-9(8)10/h5-7H,2-4H2,1H3
InChIKeyCXDNGUARASMMES-UHFFFAOYSA-N
MW246.17 g/mol
LogP2.96
Rot. Bonds2

About 1-[(4-bromothiophen-3-yl)methyl]-3-methylazetidine

1-[(4-bromothiophen-3-yl)methyl]-3-methylazetidine (PubChem CID 131155618) has the molecular formula C9H12BrNS and a molecular weight of 246.17 g/mol. Its IUPAC name is 1-[(4-bromothiophen-3-yl)methyl]-3-methylazetidine.

Molecular Properties

Compound Name1-[(4-bromothiophen-3-yl)methyl]-3-methylazetidine
PubChem CID131155618
Molecular FormulaC9H12BrNS
Molecular Weight246.17 g/mol
Exact Mass244.99
IUPAC Name1-[(4-bromothiophen-3-yl)methyl]-3-methylazetidine
SMILESCC1CN(Cc2cscc2Br)C1
InChIInChI=1S/C9H12BrNS/c1-7-2-11(3-7)4-8-5-12-6-9(8)10/h5-7H,2-4H2,1H3
InChIKeyCXDNGUARASMMES-UHFFFAOYSA-N
XLogP2.96
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.17
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromothiophen-3-yl)methyl]-3-methylazetidine?
The IUPAC name of 1-[(4-bromothiophen-3-yl)methyl]-3-methylazetidine (CID 131155618) is 1-[(4-bromothiophen-3-yl)methyl]-3-methylazetidine.
What is the SMILES notation for 1-[(4-bromothiophen-3-yl)methyl]-3-methylazetidine?
The canonical SMILES for 1-[(4-bromothiophen-3-yl)methyl]-3-methylazetidine is CC1CN(Cc2cscc2Br)C1.
What is the InChIKey of 1-[(4-bromothiophen-3-yl)methyl]-3-methylazetidine?
The InChIKey is CXDNGUARASMMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNS/c1-7-2-11(3-7)4-8-5-12-6-9(8)10/h5-7H,2-4H2,1H3.
What are the key properties of 1-[(4-bromothiophen-3-yl)methyl]-3-methylazetidine?
1-[(4-bromothiophen-3-yl)methyl]-3-methylazetidine has a molecular weight of 246.17 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromothiophen-3-yl)methyl]-3-methylazetidine is sourced from PubChem (CID 131155618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).