3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]cyclobutan-1-ol

C12H16BrNOS — CID 82690357

IUPAC3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]cyclobutan-1-ol
SMILESOC1CC(NC2CCCc3sc(Br)cc32)C1
InChIInChI=1S/C12H16BrNOS/c13-12-6-9-10(2-1-3-11(9)16-12)14-7-4-8(15)5-7/h6-8,10,14-15H,1-5H2
InChIKeyJKHHRMQTEKACDT-UHFFFAOYSA-N
MW302.24 g/mol
LogP3.00
Rot. Bonds2

About 3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]cyclobutan-1-ol

3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]cyclobutan-1-ol (PubChem CID 82690357) has the molecular formula C12H16BrNOS and a molecular weight of 302.24 g/mol. Its IUPAC name is 3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]cyclobutan-1-ol.

Molecular Properties

Compound Name3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]cyclobutan-1-ol
PubChem CID82690357
Molecular FormulaC12H16BrNOS
Molecular Weight302.24 g/mol
Exact Mass301.01
IUPAC Name3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]cyclobutan-1-ol
SMILESOC1CC(NC2CCCc3sc(Br)cc32)C1
InChIInChI=1S/C12H16BrNOS/c13-12-6-9-10(2-1-3-11(9)16-12)14-7-4-8(15)5-7/h6-8,10,14-15H,1-5H2
InChIKeyJKHHRMQTEKACDT-UHFFFAOYSA-N
XLogP3.00
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]cyclobutan-1-ol?
The IUPAC name of 3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]cyclobutan-1-ol (CID 82690357) is 3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]cyclobutan-1-ol.
What is the SMILES notation for 3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]cyclobutan-1-ol?
The canonical SMILES for 3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]cyclobutan-1-ol is OC1CC(NC2CCCc3sc(Br)cc32)C1.
What is the InChIKey of 3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]cyclobutan-1-ol?
The InChIKey is JKHHRMQTEKACDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNOS/c13-12-6-9-10(2-1-3-11(9)16-12)14-7-4-8(15)5-7/h6-8,10,14-15H,1-5H2.
What are the key properties of 3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]cyclobutan-1-ol?
3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]cyclobutan-1-ol has a molecular weight of 302.24 g/mol, XLogP of 3.00, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]cyclobutan-1-ol is sourced from PubChem (CID 82690357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).