spiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopropane]-4-one

C11H11NOS — CID 115099051

IUPACspiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopropane]-4-one
SMILESO=C1Nc2ccccc2SCC12CC2
InChIInChI=1S/C11H11NOS/c13-10-11(5-6-11)7-14-9-4-2-1-3-8(9)12-10/h1-4H,5-7H2,(H,12,13)
InChIKeyCLJMMLQFMFHKAL-UHFFFAOYSA-N
MW205.28 g/mol
LogP2.51
Rot. Bonds

About spiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopropane]-4-one

spiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopropane]-4-one (PubChem CID 115099051) has the molecular formula C11H11NOS and a molecular weight of 205.28 g/mol. Its IUPAC name is spiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopropane]-4-one.

Molecular Properties

Compound Namespiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopropane]-4-one
PubChem CID115099051
Molecular FormulaC11H11NOS
Molecular Weight205.28 g/mol
Exact Mass205.06
IUPAC Namespiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopropane]-4-one
SMILESO=C1Nc2ccccc2SCC12CC2
InChIInChI=1S/C11H11NOS/c13-10-11(5-6-11)7-14-9-4-2-1-3-8(9)12-10/h1-4H,5-7H2,(H,12,13)
InChIKeyCLJMMLQFMFHKAL-UHFFFAOYSA-N
XLogP2.51
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

8-methoxyspiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopropane]-4-one
CID 115099183
7-methylspiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-4-one
CID 115099822
8-(trifluoromethyl)spiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-4-one
CID 115099873
2,2-dimethyl-4H-1,4-benzothiazin-3-one
CID 13293492
9-methoxyspiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopentane]-4-one
CID 115099479
methyl 4-oxospiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopentane]-7-carboxylate
CID 115100077
(3S)-3-amino-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 10910414
4H-1,4-benzothiazin-3-one;molecular hydrogen;propane
CID 144540149
3-amino-3,5-dihydro-2H-1,5-benzothiazepin-4-one;hydrobromide
CID 13375145
1'-propan-2-ylspiro[1,4-dihydroquinoline-3,4'-piperidine]-2-one
CID 176678107
2-methyl-2-phenyl-4H-1,4-benzothiazin-3-one
CID 13293493
7-bromo-3,3-dimethyl-2,5-dihydro-1,5-benzothiazepin-4-one
CID 115098459

Frequently Asked Questions

What is the IUPAC name of spiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopropane]-4-one?
The IUPAC name of spiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopropane]-4-one (CID 115099051) is spiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopropane]-4-one.
What is the SMILES notation for spiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopropane]-4-one?
The canonical SMILES for spiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopropane]-4-one is O=C1Nc2ccccc2SCC12CC2.
What is the InChIKey of spiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopropane]-4-one?
The InChIKey is CLJMMLQFMFHKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NOS/c13-10-11(5-6-11)7-14-9-4-2-1-3-8(9)12-10/h1-4H,5-7H2,(H,12,13).
What are the key properties of spiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopropane]-4-one?
spiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopropane]-4-one has a molecular weight of 205.28 g/mol, XLogP of 2.51, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopropane]-4-one is sourced from PubChem (CID 115099051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).