tert-butyl 4-methylspiro[1,3-dithiolane-2,4'-3,5-dihydro-1H-2-benzazepine]-2'-carboxylate

C18H25NO2S2 — CID 91498331

IUPACtert-butyl 4-methylspiro[1,3-dithiolane-2,4'-3,5-dihydro-1H-2-benzazepine]-2'-carboxylate
SMILESCC1CSC2(Cc3ccccc3CN(C(=O)OC(C)(C)C)C2)S1
InChIInChI=1S/C18H25NO2S2/c1-13-11-22-18(23-13)9-14-7-5-6-8-15(14)10-19(12-18)16(20)21-17(2,3)4/h5-8,13H,9-12H2,1-4H3
InChIKeyNBVADUHTVSLRBQ-UHFFFAOYSA-N
MW351.54 g/mol
LogP4.54
Rot. Bonds

About tert-butyl 4-methylspiro[1,3-dithiolane-2,4'-3,5-dihydro-1H-2-benzazepine]-2'-carboxylate

tert-butyl 4-methylspiro[1,3-dithiolane-2,4'-3,5-dihydro-1H-2-benzazepine]-2'-carboxylate (PubChem CID 91498331) has the molecular formula C18H25NO2S2 and a molecular weight of 351.54 g/mol. Its IUPAC name is tert-butyl 4-methylspiro[1,3-dithiolane-2,4'-3,5-dihydro-1H-2-benzazepine]-2'-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-methylspiro[1,3-dithiolane-2,4'-3,5-dihydro-1H-2-benzazepine]-2'-carboxylate
PubChem CID91498331
Molecular FormulaC18H25NO2S2
Molecular Weight351.54 g/mol
Exact Mass351.13
IUPAC Nametert-butyl 4-methylspiro[1,3-dithiolane-2,4'-3,5-dihydro-1H-2-benzazepine]-2'-carboxylate
SMILESCC1CSC2(Cc3ccccc3CN(C(=O)OC(C)(C)C)C2)S1
InChIInChI=1S/C18H25NO2S2/c1-13-11-22-18(23-13)9-14-7-5-6-8-15(14)10-19(12-18)16(20)21-17(2,3)4/h5-8,13H,9-12H2,1-4H3
InChIKeyNBVADUHTVSLRBQ-UHFFFAOYSA-N
XLogP4.54
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.54
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-methylspiro[1,3-dithiolane-2,4'-3,5-dihydro-1H-2-benzazepine]-2'-carboxylate with MolForge

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Related Compounds

tert-butyl 4,4-dimethyl-3,5-dihydro-1H-2-benzazepine-2-carboxylate
CID 126754124
tert-butyl 4-(1,3-dihydroisoindole-2-carbonyl)piperidine-1-carboxylate
CID 169094693
tert-butyl 3,6-dihydro-1H-2-benzazocine-2-carboxylate
CID 171146540
tert-butyl (4R)-4-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 95735407
tert-butyl (3R,4R)-3-(1,3-dihydroisoindol-2-yl)-4-hydroxypyrrolidine-1-carboxylate
CID 126846450
tert-butyl (1S)-1-methylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate
CID 166776803
(4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 96968919
tert-butyl 3-[(1,3-dihydroisoindole-2-carbonylamino)methyl]azetidine-1-carboxylate
CID 68756072
tert-butyl 5-oxo-3,4-dihydro-1H-2-benzazepine-2-carboxylate
CID 71744311
tert-butyl (2S)-2-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 172757467
tert-butyl 2-methyl-2-(2-methylpropyl)-3,5-dihydro-1,4-benzoxazepine-4-carboxylate
CID 129025148
tert-butyl 3-(thiomorpholine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 141282430

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methylspiro[1,3-dithiolane-2,4'-3,5-dihydro-1H-2-benzazepine]-2'-carboxylate?
The IUPAC name of tert-butyl 4-methylspiro[1,3-dithiolane-2,4'-3,5-dihydro-1H-2-benzazepine]-2'-carboxylate (CID 91498331) is tert-butyl 4-methylspiro[1,3-dithiolane-2,4'-3,5-dihydro-1H-2-benzazepine]-2'-carboxylate.
What is the SMILES notation for tert-butyl 4-methylspiro[1,3-dithiolane-2,4'-3,5-dihydro-1H-2-benzazepine]-2'-carboxylate?
The canonical SMILES for tert-butyl 4-methylspiro[1,3-dithiolane-2,4'-3,5-dihydro-1H-2-benzazepine]-2'-carboxylate is CC1CSC2(Cc3ccccc3CN(C(=O)OC(C)(C)C)C2)S1.
What is the InChIKey of tert-butyl 4-methylspiro[1,3-dithiolane-2,4'-3,5-dihydro-1H-2-benzazepine]-2'-carboxylate?
The InChIKey is NBVADUHTVSLRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2S2/c1-13-11-22-18(23-13)9-14-7-5-6-8-15(14)10-19(12-18)16(20)21-17(2,3)4/h5-8,13H,9-12H2,1-4H3.
What are the key properties of tert-butyl 4-methylspiro[1,3-dithiolane-2,4'-3,5-dihydro-1H-2-benzazepine]-2'-carboxylate?
tert-butyl 4-methylspiro[1,3-dithiolane-2,4'-3,5-dihydro-1H-2-benzazepine]-2'-carboxylate has a molecular weight of 351.54 g/mol, XLogP of 4.54, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methylspiro[1,3-dithiolane-2,4'-3,5-dihydro-1H-2-benzazepine]-2'-carboxylate is sourced from PubChem (CID 91498331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).