spiro[6H-benzo[b][1]benzothiepine-5,2'-morpholine]

C17H17NOS — CID 25183140

IUPACspiro[6H-benzo[b][1]benzothiepine-5,2'-morpholine]
SMILESc1ccc2c(c1)CC1(CNCCO1)c1ccccc1S2
InChIInChI=1S/C17H17NOS/c1-3-7-15-13(5-1)11-17(12-18-9-10-19-17)14-6-2-4-8-16(14)20-15/h1-8,18H,9-12H2
InChIKeyUVQYFISHQPAHDB-UHFFFAOYSA-N
MW283.40 g/mol
LogP3.21
Rot. Bonds

About spiro[6H-benzo[b][1]benzothiepine-5,2'-morpholine]

spiro[6H-benzo[b][1]benzothiepine-5,2'-morpholine] (PubChem CID 25183140) has the molecular formula C17H17NOS and a molecular weight of 283.40 g/mol. Its IUPAC name is spiro[6H-benzo[b][1]benzothiepine-5,2'-morpholine].

Molecular Properties

Compound Namespiro[6H-benzo[b][1]benzothiepine-5,2'-morpholine]
PubChem CID25183140
Molecular FormulaC17H17NOS
Molecular Weight283.40 g/mol
Exact Mass283.10
IUPAC Namespiro[6H-benzo[b][1]benzothiepine-5,2'-morpholine]
SMILESc1ccc2c(c1)CC1(CNCCO1)c1ccccc1S2
InChIInChI=1S/C17H17NOS/c1-3-7-15-13(5-1)11-17(12-18-9-10-19-17)14-6-2-4-8-16(14)20-15/h1-8,18H,9-12H2
InChIKeyUVQYFISHQPAHDB-UHFFFAOYSA-N
XLogP3.21
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 ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of spiro[6H-benzo[b][1]benzothiepine-5,2'-morpholine]?
The IUPAC name of spiro[6H-benzo[b][1]benzothiepine-5,2'-morpholine] (CID 25183140) is spiro[6H-benzo[b][1]benzothiepine-5,2'-morpholine].
What is the SMILES notation for spiro[6H-benzo[b][1]benzothiepine-5,2'-morpholine]?
The canonical SMILES for spiro[6H-benzo[b][1]benzothiepine-5,2'-morpholine] is c1ccc2c(c1)CC1(CNCCO1)c1ccccc1S2.
What is the InChIKey of spiro[6H-benzo[b][1]benzothiepine-5,2'-morpholine]?
The InChIKey is UVQYFISHQPAHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NOS/c1-3-7-15-13(5-1)11-17(12-18-9-10-19-17)14-6-2-4-8-16(14)20-15/h1-8,18H,9-12H2.
What are the key properties of spiro[6H-benzo[b][1]benzothiepine-5,2'-morpholine]?
spiro[6H-benzo[b][1]benzothiepine-5,2'-morpholine] has a molecular weight of 283.40 g/mol, XLogP of 3.21, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[6H-benzo[b][1]benzothiepine-5,2'-morpholine] is sourced from PubChem (CID 25183140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).