spiro[3,4-dihydro-1,4-benzothiazine-2,1'-cyclopentane]

C12H15NS — CID 115097599

IUPACspiro[3,4-dihydro-1,4-benzothiazine-2,1'-cyclopentane]
SMILESc1ccc2c(c1)NCC1(CCCC1)S2
InChIInChI=1S/C12H15NS/c1-2-6-11-10(5-1)13-9-12(14-11)7-3-4-8-12/h1-2,5-6,13H,3-4,7-9H2
InChIKeyMXPNGQICUWEMQU-UHFFFAOYSA-N
MW205.33 g/mol
LogP3.52
Rot. Bonds

About spiro[3,4-dihydro-1,4-benzothiazine-2,1'-cyclopentane]

spiro[3,4-dihydro-1,4-benzothiazine-2,1'-cyclopentane] (PubChem CID 115097599) has the molecular formula C12H15NS and a molecular weight of 205.33 g/mol. Its IUPAC name is spiro[3,4-dihydro-1,4-benzothiazine-2,1'-cyclopentane].

Molecular Properties

Compound Namespiro[3,4-dihydro-1,4-benzothiazine-2,1'-cyclopentane]
PubChem CID115097599
Molecular FormulaC12H15NS
Molecular Weight205.33 g/mol
Exact Mass205.09
IUPAC Namespiro[3,4-dihydro-1,4-benzothiazine-2,1'-cyclopentane]
SMILESc1ccc2c(c1)NCC1(CCCC1)S2
InChIInChI=1S/C12H15NS/c1-2-6-11-10(5-1)13-9-12(14-11)7-3-4-8-12/h1-2,5-6,13H,3-4,7-9H2
InChIKeyMXPNGQICUWEMQU-UHFFFAOYSA-N
XLogP3.52
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.33
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of spiro[3,4-dihydro-1,4-benzothiazine-2,1'-cyclopentane]?
The IUPAC name of spiro[3,4-dihydro-1,4-benzothiazine-2,1'-cyclopentane] (CID 115097599) is spiro[3,4-dihydro-1,4-benzothiazine-2,1'-cyclopentane].
What is the SMILES notation for spiro[3,4-dihydro-1,4-benzothiazine-2,1'-cyclopentane]?
The canonical SMILES for spiro[3,4-dihydro-1,4-benzothiazine-2,1'-cyclopentane] is c1ccc2c(c1)NCC1(CCCC1)S2.
What is the InChIKey of spiro[3,4-dihydro-1,4-benzothiazine-2,1'-cyclopentane]?
The InChIKey is MXPNGQICUWEMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NS/c1-2-6-11-10(5-1)13-9-12(14-11)7-3-4-8-12/h1-2,5-6,13H,3-4,7-9H2.
What are the key properties of spiro[3,4-dihydro-1,4-benzothiazine-2,1'-cyclopentane]?
spiro[3,4-dihydro-1,4-benzothiazine-2,1'-cyclopentane] has a molecular weight of 205.33 g/mol, XLogP of 3.52, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[3,4-dihydro-1,4-benzothiazine-2,1'-cyclopentane] is sourced from PubChem (CID 115097599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).