8-bromospiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclobutane]

C12H14BrNS — CID 115099424

IUPAC8-bromospiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclobutane]
SMILESBrc1ccc2c(c1)SCC1(CCC1)CN2
InChIInChI=1S/C12H14BrNS/c13-9-2-3-10-11(6-9)15-8-12(7-14-10)4-1-5-12/h2-3,6,14H,1,4-5,7-8H2
InChIKeyMCJPGSUFVOKRCS-UHFFFAOYSA-N
MW284.22 g/mol
LogP4.14
Rot. Bonds

About 8-bromospiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclobutane]

8-bromospiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclobutane] (PubChem CID 115099424) has the molecular formula C12H14BrNS and a molecular weight of 284.22 g/mol. Its IUPAC name is 8-bromospiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclobutane].

Molecular Properties

Compound Name8-bromospiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclobutane]
PubChem CID115099424
Molecular FormulaC12H14BrNS
Molecular Weight284.22 g/mol
Exact Mass283.00
IUPAC Name8-bromospiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclobutane]
SMILESBrc1ccc2c(c1)SCC1(CCC1)CN2
InChIInChI=1S/C12H14BrNS/c13-9-2-3-10-11(6-9)15-8-12(7-14-10)4-1-5-12/h2-3,6,14H,1,4-5,7-8H2
InChIKeyMCJPGSUFVOKRCS-UHFFFAOYSA-N
XLogP4.14
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.22
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 8-bromospiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclobutane] with MolForge

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Related Compounds

8-methoxyspiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclopentane]
CID 115099661
spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclobutane]-7-amine
CID 115099971
6-bromospiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclobutane]
CID 115099309
7-bromo-5-methylspiro[2,4-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]
CID 115099440
7-bromospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,4'-oxane]
CID 113310341
7-iodospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane]
CID 115447307
spiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane]-7-amine
CID 115099979
7-chlorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane]
CID 115447294
7-bromo-3,3-dimethyl-1,2,4,5-tetrahydro-1,5-benzodiazepine
CID 115429330
7-bromo-1-methylspiro[4,5-dihydro-2H-1,5-benzodiazepine-3,1'-cyclopropane]
CID 115098978
6-bromospiro[1,2-dihydroindole-3,1'-cyclohexane]
CID 115049494
5-bromo-3,3-difluoro-1,2-dihydroindole
CID 135392171

Frequently Asked Questions

What is the IUPAC name of 8-bromospiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclobutane]?
The IUPAC name of 8-bromospiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclobutane] (CID 115099424) is 8-bromospiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclobutane].
What is the SMILES notation for 8-bromospiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclobutane]?
The canonical SMILES for 8-bromospiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclobutane] is Brc1ccc2c(c1)SCC1(CCC1)CN2.
What is the InChIKey of 8-bromospiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclobutane]?
The InChIKey is MCJPGSUFVOKRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNS/c13-9-2-3-10-11(6-9)15-8-12(7-14-10)4-1-5-12/h2-3,6,14H,1,4-5,7-8H2.
What are the key properties of 8-bromospiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclobutane]?
8-bromospiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclobutane] has a molecular weight of 284.22 g/mol, XLogP of 4.14, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromospiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclobutane] is sourced from PubChem (CID 115099424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).