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

C12H14BrNS — CID 115099309

IUPAC6-bromospiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclobutane]
SMILESBrc1cccc2c1NCC1(CCC1)CS2
InChIInChI=1S/C12H14BrNS/c13-9-3-1-4-10-11(9)14-7-12(8-15-10)5-2-6-12/h1,3-4,14H,2,5-8H2
InChIKeyADUCHMFWWNNOKV-UHFFFAOYSA-N
MW284.22 g/mol
LogP4.14
Rot. Bonds

About 6-bromospiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclobutane]

6-bromospiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclobutane] (PubChem CID 115099309) has the molecular formula C12H14BrNS and a molecular weight of 284.22 g/mol. Its IUPAC name is 6-bromospiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclobutane].

Molecular Properties

Compound Name6-bromospiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclobutane]
PubChem CID115099309
Molecular FormulaC12H14BrNS
Molecular Weight284.22 g/mol
Exact Mass283.00
IUPAC Name6-bromospiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclobutane]
SMILESBrc1cccc2c1NCC1(CCC1)CS2
InChIInChI=1S/C12H14BrNS/c13-9-3-1-4-10-11(9)14-7-12(8-15-10)5-2-6-12/h1,3-4,14H,2,5-8H2
InChIKeyADUCHMFWWNNOKV-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 6-bromospiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclobutane] with MolForge

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Related Compounds

6-(trifluoromethyl)spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclopentane]
CID 115099544
6-methoxyspiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclohexane]
CID 115099780
spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclopentane]-6-carboxylic acid
CID 115100054
methyl spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclobutane]-6-carboxylate
CID 115099947
8-bromospiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclobutane]
CID 115099424
spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclobutane]-7-amine
CID 115099971
5-bromospiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclobutane]
CID 115097313
spiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane]-6-ol
CID 115099268
9-bromo-3,3-dimethyl-1,2,4,5-tetrahydro-1-benzazepine
CID 84729224
8-methoxyspiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclopentane]
CID 115099661
spiro[3,4-dihydro-1,4-benzothiazine-2,1'-cyclobutane]-5-ol
CID 115097342
5-bromospiro[3,4-dihydro-1λ6,4-benzothiazine-2,1'-cyclopropane] 1,1-dioxide
CID 115096962

Frequently Asked Questions

What is the IUPAC name of 6-bromospiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclobutane]?
The IUPAC name of 6-bromospiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclobutane] (CID 115099309) is 6-bromospiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclobutane].
What is the SMILES notation for 6-bromospiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclobutane]?
The canonical SMILES for 6-bromospiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclobutane] is Brc1cccc2c1NCC1(CCC1)CS2.
What is the InChIKey of 6-bromospiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclobutane]?
The InChIKey is ADUCHMFWWNNOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNS/c13-9-3-1-4-10-11(9)14-7-12(8-15-10)5-2-6-12/h1,3-4,14H,2,5-8H2.
What are the key properties of 6-bromospiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclobutane]?
6-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 6-bromospiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclobutane] is sourced from PubChem (CID 115099309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).