spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclobutane]-7-amine

C12H16N2S — CID 115099971

IUPACspiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclobutane]-7-amine
SMILESNc1ccc2c(c1)NCC1(CCC1)CS2
InChIInChI=1S/C12H16N2S/c13-9-2-3-11-10(6-9)14-7-12(8-15-11)4-1-5-12/h2-3,6,14H,1,4-5,7-8,13H2
InChIKeyOFSYHXIPPWZXTN-UHFFFAOYSA-N
MW220.34 g/mol
LogP2.96
Rot. Bonds

About spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclobutane]-7-amine

spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclobutane]-7-amine (PubChem CID 115099971) has the molecular formula C12H16N2S and a molecular weight of 220.34 g/mol. Its IUPAC name is spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclobutane]-7-amine.

Molecular Properties

Compound Namespiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclobutane]-7-amine
PubChem CID115099971
Molecular FormulaC12H16N2S
Molecular Weight220.34 g/mol
Exact Mass220.10
IUPAC Namespiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclobutane]-7-amine
SMILESNc1ccc2c(c1)NCC1(CCC1)CS2
InChIInChI=1S/C12H16N2S/c13-9-2-3-11-10(6-9)14-7-12(8-15-11)4-1-5-12/h2-3,6,14H,1,4-5,7-8,13H2
InChIKeyOFSYHXIPPWZXTN-UHFFFAOYSA-N
XLogP2.96
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

spiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane]-7-amine
CID 115099979
8-bromospiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclobutane]
CID 115099424
1,1-dioxospiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclobutane]-7-amine
CID 115099965
8-methoxyspiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclopentane]
CID 115099661
6-bromospiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclobutane]
CID 115099309
7-chlorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane]
CID 115447294
7-iodospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane]
CID 115447307
3,4-dihydro-2H-1,4-benzothiazin-6-amine;3,4-dihydro-2H-1,4-benzothiazin-7-amine;3,4-dihydro-2H-1,4-benzoxazin-7-amine
CID 158162839
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
5,10-dihydrophenazine-2,7-diamine
CID 102238341

Frequently Asked Questions

What is the IUPAC name of spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclobutane]-7-amine?
The IUPAC name of spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclobutane]-7-amine (CID 115099971) is spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclobutane]-7-amine.
What is the SMILES notation for spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclobutane]-7-amine?
The canonical SMILES for spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclobutane]-7-amine is Nc1ccc2c(c1)NCC1(CCC1)CS2.
What is the InChIKey of spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclobutane]-7-amine?
The InChIKey is OFSYHXIPPWZXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S/c13-9-2-3-11-10(6-9)14-7-12(8-15-11)4-1-5-12/h2-3,6,14H,1,4-5,7-8,13H2.
What are the key properties of spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclobutane]-7-amine?
spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclobutane]-7-amine has a molecular weight of 220.34 g/mol, XLogP of 2.96, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclobutane]-7-amine is sourced from PubChem (CID 115099971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).