spiro[benzo[c][1,5]benzoxathiepine-6,4'-piperidine]

C17H17NOS — CID 3062723

IUPACspiro[benzo[c][1,5]benzoxathiepine-6,4'-piperidine]
SMILESc1ccc2c(c1)OC1(CCNCC1)c1ccccc1S2
InChIInChI=1S/C17H17NOS/c1-3-7-15-13(5-1)17(9-11-18-12-10-17)19-14-6-2-4-8-16(14)20-15/h1-8,18H,9-12H2
InChIKeyBNDWWIGWZRERIF-UHFFFAOYSA-N
MW283.40 g/mol
LogP3.81
Rot. Bonds

About spiro[benzo[c][1,5]benzoxathiepine-6,4'-piperidine]

spiro[benzo[c][1,5]benzoxathiepine-6,4'-piperidine] (PubChem CID 3062723) has the molecular formula C17H17NOS and a molecular weight of 283.40 g/mol. Its IUPAC name is spiro[benzo[c][1,5]benzoxathiepine-6,4'-piperidine].

Molecular Properties

Compound Namespiro[benzo[c][1,5]benzoxathiepine-6,4'-piperidine]
PubChem CID3062723
Molecular FormulaC17H17NOS
Molecular Weight283.40 g/mol
Exact Mass283.10
IUPAC Namespiro[benzo[c][1,5]benzoxathiepine-6,4'-piperidine]
SMILESc1ccc2c(c1)OC1(CCNCC1)c1ccccc1S2
InChIInChI=1S/C17H17NOS/c1-3-7-15-13(5-1)17(9-11-18-12-10-17)19-14-6-2-4-8-16(14)20-15/h1-8,18H,9-12H2
InChIKeyBNDWWIGWZRERIF-UHFFFAOYSA-N
XLogP3.81
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of spiro[benzo[c][1,5]benzoxathiepine-6,4'-piperidine]?
The IUPAC name of spiro[benzo[c][1,5]benzoxathiepine-6,4'-piperidine] (CID 3062723) is spiro[benzo[c][1,5]benzoxathiepine-6,4'-piperidine].
What is the SMILES notation for spiro[benzo[c][1,5]benzoxathiepine-6,4'-piperidine]?
The canonical SMILES for spiro[benzo[c][1,5]benzoxathiepine-6,4'-piperidine] is c1ccc2c(c1)OC1(CCNCC1)c1ccccc1S2.
What is the InChIKey of spiro[benzo[c][1,5]benzoxathiepine-6,4'-piperidine]?
The InChIKey is BNDWWIGWZRERIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NOS/c1-3-7-15-13(5-1)17(9-11-18-12-10-17)19-14-6-2-4-8-16(14)20-15/h1-8,18H,9-12H2.
What are the key properties of spiro[benzo[c][1,5]benzoxathiepine-6,4'-piperidine]?
spiro[benzo[c][1,5]benzoxathiepine-6,4'-piperidine] has a molecular weight of 283.40 g/mol, XLogP of 3.81, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[benzo[c][1,5]benzoxathiepine-6,4'-piperidine] is sourced from PubChem (CID 3062723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).