3,3,8,8-tetramethyl-7-phenylsulfanyl-1,4-diazocane-2,5-dione

C16H22N2O2S — CID 11843359

IUPAC3,3,8,8-tetramethyl-7-phenylsulfanyl-1,4-diazocane-2,5-dione
SMILESCC1(C)NC(=O)CC(Sc2ccccc2)C(C)(C)NC1=O
InChIInChI=1S/C16H22N2O2S/c1-15(2)12(21-11-8-6-5-7-9-11)10-13(19)17-16(3,4)14(20)18-15/h5-9,12H,10H2,1-4H3,(H,17,19)(H,18,20)
InChIKeyUJNNMCZPLWDMOF-UHFFFAOYSA-N
MW306.43 g/mol
LogP2.34
Rot. Bonds2

About 3,3,8,8-tetramethyl-7-phenylsulfanyl-1,4-diazocane-2,5-dione

3,3,8,8-tetramethyl-7-phenylsulfanyl-1,4-diazocane-2,5-dione (PubChem CID 11843359) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 3,3,8,8-tetramethyl-7-phenylsulfanyl-1,4-diazocane-2,5-dione.

Molecular Properties

Compound Name3,3,8,8-tetramethyl-7-phenylsulfanyl-1,4-diazocane-2,5-dione
PubChem CID11843359
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name3,3,8,8-tetramethyl-7-phenylsulfanyl-1,4-diazocane-2,5-dione
SMILESCC1(C)NC(=O)CC(Sc2ccccc2)C(C)(C)NC1=O
InChIInChI=1S/C16H22N2O2S/c1-15(2)12(21-11-8-6-5-7-9-11)10-13(19)17-16(3,4)14(20)18-15/h5-9,12H,10H2,1-4H3,(H,17,19)(H,18,20)
InChIKeyUJNNMCZPLWDMOF-UHFFFAOYSA-N
XLogP2.34
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-butyl-2-methyl-1-(2-phenylsulfanylacetyl)azetidine-2-carboxamide
CID 49786251
2-methyl-N-(2-methylpropyl)-1-(2-phenylsulfanylacetyl)pyrrolidine-2-carboxamide
CID 49795721
2-[[2-(3,4-Difluorophenyl)sulfanylacetyl]amino]-2,4-dimethylpentanamide
CID 60291553
5-(3,4-Difluorophenyl)sulfanyl-2-methyl-2-(methylamino)pentanamide
CID 61929934
5-(3,4-Difluorophenyl)sulfanyl-2-(ethylamino)-2-methylpentanamide
CID 61929936
5-(3,4-Difluorophenyl)sulfanyl-2-methyl-2-(propylamino)pentanamide
CID 61929937
5-(3,4-Difluorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)pentanamide
CID 61929938
6-(3,4-Difluorophenyl)sulfanyl-2-methyl-2-(methylamino)hexanamide
CID 61930335
6-(3,4-Difluorophenyl)sulfanyl-2-(ethylamino)-2-methylhexanamide
CID 61930336
6-(2-Fluorophenyl)sulfanyl-2-methyl-2-(methylamino)hexanamide
CID 61932506
2-(Ethylamino)-6-(2-fluorophenyl)sulfanyl-2-methylhexanamide
CID 61932508
5-(2,4-Difluorophenyl)sulfanyl-2-methyl-2-(propylamino)pentanamide
CID 61932580

Frequently Asked Questions

What is the IUPAC name of 3,3,8,8-tetramethyl-7-phenylsulfanyl-1,4-diazocane-2,5-dione?
The IUPAC name of 3,3,8,8-tetramethyl-7-phenylsulfanyl-1,4-diazocane-2,5-dione (CID 11843359) is 3,3,8,8-tetramethyl-7-phenylsulfanyl-1,4-diazocane-2,5-dione.
What is the SMILES notation for 3,3,8,8-tetramethyl-7-phenylsulfanyl-1,4-diazocane-2,5-dione?
The canonical SMILES for 3,3,8,8-tetramethyl-7-phenylsulfanyl-1,4-diazocane-2,5-dione is CC1(C)NC(=O)CC(Sc2ccccc2)C(C)(C)NC1=O.
What is the InChIKey of 3,3,8,8-tetramethyl-7-phenylsulfanyl-1,4-diazocane-2,5-dione?
The InChIKey is UJNNMCZPLWDMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-15(2)12(21-11-8-6-5-7-9-11)10-13(19)17-16(3,4)14(20)18-15/h5-9,12H,10H2,1-4H3,(H,17,19)(H,18,20).
What are the key properties of 3,3,8,8-tetramethyl-7-phenylsulfanyl-1,4-diazocane-2,5-dione?
3,3,8,8-tetramethyl-7-phenylsulfanyl-1,4-diazocane-2,5-dione has a molecular weight of 306.43 g/mol, XLogP of 2.34, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,8,8-tetramethyl-7-phenylsulfanyl-1,4-diazocane-2,5-dione is sourced from PubChem (CID 11843359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).