spiro[4,5-dihydro-3H-1-benzothiepine-2,1'-cyclohexane]

C15H20S — CID 11107217

IUPACspiro[4,5-dihydro-3H-1-benzothiepine-2,1'-cyclohexane]
SMILESc1ccc2c(c1)CCCC1(CCCCC1)S2
InChIInChI=1S/C15H20S/c1-4-10-15(11-5-1)12-6-8-13-7-2-3-9-14(13)16-15/h2-3,7,9H,1,4-6,8,10-12H2
InChIKeyUFYJAAGBIRFFOI-UHFFFAOYSA-N
MW232.39 g/mol
LogP4.82
Rot. Bonds

About spiro[4,5-dihydro-3H-1-benzothiepine-2,1'-cyclohexane]

spiro[4,5-dihydro-3H-1-benzothiepine-2,1'-cyclohexane] (PubChem CID 11107217) has the molecular formula C15H20S and a molecular weight of 232.39 g/mol. Its IUPAC name is spiro[4,5-dihydro-3H-1-benzothiepine-2,1'-cyclohexane].

Molecular Properties

Compound Namespiro[4,5-dihydro-3H-1-benzothiepine-2,1'-cyclohexane]
PubChem CID11107217
Molecular FormulaC15H20S
Molecular Weight232.39 g/mol
Exact Mass232.13
IUPAC Namespiro[4,5-dihydro-3H-1-benzothiepine-2,1'-cyclohexane]
SMILESc1ccc2c(c1)CCCC1(CCCCC1)S2
InChIInChI=1S/C15H20S/c1-4-10-15(11-5-1)12-6-8-13-7-2-3-9-14(13)16-15/h2-3,7,9H,1,4-6,8,10-12H2
InChIKeyUFYJAAGBIRFFOI-UHFFFAOYSA-N
XLogP4.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.39
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze spiro[4,5-dihydro-3H-1-benzothiepine-2,1'-cyclohexane] with MolForge

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Related Compounds

2-chloro-2-phenyl-3,4-dihydrothiochromene
CID 70578232
3,4-dihydro-2H-thiochromene
CID 66971118
spiro[3,4-dihydro-1,4-benzothiazine-2,1'-cyclopentane]
CID 115097599
azane;2,3,4,5-tetrahydro-1-benzothiepine
CID 69115709
1,2,3,4-tetrahydronaphthalene
CID 174531863
ethane;6,7,8,9-tetrahydro-5H-benzo[7]annulene
CID 143018675
spiro[3H-1,3-benzothiazole-2,1'-cycloheptane]
CID 691411
2,3-dihydro-1H-indene;tetrahydrochloride
CID 175293615
2,3-dihydro-1H-indene;methane
CID 158581717
azane;1,2,3,4-tetrahydronaphthalene
CID 22598116
(1S)-1-[(1S)-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]-3,4-dihydro-2H-naphthalen-1-ol
CID 10957368
7-methoxyspiro[3H-1-benzothiophene-2,1'-cyclohexane]
CID 90137329

Frequently Asked Questions

What is the IUPAC name of spiro[4,5-dihydro-3H-1-benzothiepine-2,1'-cyclohexane]?
The IUPAC name of spiro[4,5-dihydro-3H-1-benzothiepine-2,1'-cyclohexane] (CID 11107217) is spiro[4,5-dihydro-3H-1-benzothiepine-2,1'-cyclohexane].
What is the SMILES notation for spiro[4,5-dihydro-3H-1-benzothiepine-2,1'-cyclohexane]?
The canonical SMILES for spiro[4,5-dihydro-3H-1-benzothiepine-2,1'-cyclohexane] is c1ccc2c(c1)CCCC1(CCCCC1)S2.
What is the InChIKey of spiro[4,5-dihydro-3H-1-benzothiepine-2,1'-cyclohexane]?
The InChIKey is UFYJAAGBIRFFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20S/c1-4-10-15(11-5-1)12-6-8-13-7-2-3-9-14(13)16-15/h2-3,7,9H,1,4-6,8,10-12H2.
What are the key properties of spiro[4,5-dihydro-3H-1-benzothiepine-2,1'-cyclohexane]?
spiro[4,5-dihydro-3H-1-benzothiepine-2,1'-cyclohexane] has a molecular weight of 232.39 g/mol, XLogP of 4.82, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[4,5-dihydro-3H-1-benzothiepine-2,1'-cyclohexane] is sourced from PubChem (CID 11107217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).