spiro[3,4-dihydro-1,4-benzothiazine-2,1'-cyclobutane]-5-ol

C11H13NOS — CID 115097342

IUPACspiro[3,4-dihydro-1,4-benzothiazine-2,1'-cyclobutane]-5-ol
SMILESOc1cccc2c1NCC1(CCC1)S2
InChIInChI=1S/C11H13NOS/c13-8-3-1-4-9-10(8)12-7-11(14-9)5-2-6-11/h1,3-4,12-13H,2,5-7H2
InChIKeyYGFRZFMYZKZECP-UHFFFAOYSA-N
MW207.30 g/mol
LogP2.83
Rot. Bonds

About spiro[3,4-dihydro-1,4-benzothiazine-2,1'-cyclobutane]-5-ol

spiro[3,4-dihydro-1,4-benzothiazine-2,1'-cyclobutane]-5-ol (PubChem CID 115097342) has the molecular formula C11H13NOS and a molecular weight of 207.30 g/mol. Its IUPAC name is spiro[3,4-dihydro-1,4-benzothiazine-2,1'-cyclobutane]-5-ol.

Molecular Properties

Compound Namespiro[3,4-dihydro-1,4-benzothiazine-2,1'-cyclobutane]-5-ol
PubChem CID115097342
Molecular FormulaC11H13NOS
Molecular Weight207.30 g/mol
Exact Mass207.07
IUPAC Namespiro[3,4-dihydro-1,4-benzothiazine-2,1'-cyclobutane]-5-ol
SMILESOc1cccc2c1NCC1(CCC1)S2
InChIInChI=1S/C11H13NOS/c13-8-3-1-4-9-10(8)12-7-11(14-9)5-2-6-11/h1,3-4,12-13H,2,5-7H2
InChIKeyYGFRZFMYZKZECP-UHFFFAOYSA-N
XLogP2.83
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-fluorospiro[3,4-dihydro-1,4-benzothiazine-2,1'-cyclohexane]
CID 115098008
5-methylspiro[3,4-dihydro-1,4-benzothiazine-2,1'-cyclopropane]
CID 115096973
5-fluorospiro[3,4-dihydro-1,4-benzothiazine-2,1'-cyclopropane]
CID 115096974
spiro[3,4-dihydro-1,4-benzothiazine-2,1'-cyclopentane]
CID 115097599
spiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane]-6-ol
CID 115099268
6-hydroxyspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-2-one
CID 115099256
spiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopentane]-6-ol
CID 115099509
spiro[3,4-dihydro-1,4-benzothiazine-2,1'-cyclopropane]-6-ol
CID 115097061
7-(trifluoromethyl)spiro[3,4-dihydro-1,4-benzothiazine-2,1'-cyclobutane]
CID 115097511
3,3-dimethyl-2,4-dihydro-1H-quinolin-8-ol
CID 84717906
5-hydroxy-3,4-dihydro-1,4-benzothiazin-2-one
CID 115094769
spiro[3,4-dihydro-1H-quinoxaline-2,1'-cyclopropane]-5-ol
CID 115096997

Frequently Asked Questions

What is the IUPAC name of spiro[3,4-dihydro-1,4-benzothiazine-2,1'-cyclobutane]-5-ol?
The IUPAC name of spiro[3,4-dihydro-1,4-benzothiazine-2,1'-cyclobutane]-5-ol (CID 115097342) is spiro[3,4-dihydro-1,4-benzothiazine-2,1'-cyclobutane]-5-ol.
What is the SMILES notation for spiro[3,4-dihydro-1,4-benzothiazine-2,1'-cyclobutane]-5-ol?
The canonical SMILES for spiro[3,4-dihydro-1,4-benzothiazine-2,1'-cyclobutane]-5-ol is Oc1cccc2c1NCC1(CCC1)S2.
What is the InChIKey of spiro[3,4-dihydro-1,4-benzothiazine-2,1'-cyclobutane]-5-ol?
The InChIKey is YGFRZFMYZKZECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NOS/c13-8-3-1-4-9-10(8)12-7-11(14-9)5-2-6-11/h1,3-4,12-13H,2,5-7H2.
What are the key properties of spiro[3,4-dihydro-1,4-benzothiazine-2,1'-cyclobutane]-5-ol?
spiro[3,4-dihydro-1,4-benzothiazine-2,1'-cyclobutane]-5-ol has a molecular weight of 207.30 g/mol, XLogP of 2.83, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[3,4-dihydro-1,4-benzothiazine-2,1'-cyclobutane]-5-ol is sourced from PubChem (CID 115097342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).