(2S)-2-[bis(methylsulfanyl)methylideneamino]-1-(10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-phenylpropan-1-one

C22H30N2O3S3 — CID 14430225

About (2S)-2-[bis(methylsulfanyl)methylideneamino]-1-(10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-phenylpropan-1-one

(2S)-2-[bis(methylsulfanyl)methylideneamino]-1-(10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-phenylpropan-1-one (PubChem CID 14430225) has the molecular formula C22H30N2O3S3 and a molecular weight of 466.69 g/mol. Its IUPAC name is (2S)-2-[bis(methylsulfanyl)methylideneamino]-1-(10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-phenylpropan-1-one.

Molecular Properties

• Compound Name: (2S)-2-[bis(methylsulfanyl)methylideneamino]-1-(10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-phenylpropan-1-one
• PubChem CID: 14430225
• Molecular Formula: C22H30N2O3S3
• Molecular Weight: 466.69 g/mol
• Exact Mass: 466.14
• IUPAC Name: (2S)-2-[bis(methylsulfanyl)methylideneamino]-1-(10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-phenylpropan-1-one
• SMILES: CSC(=N[C@@H](Cc1ccccc1)C(=O)N1C2CC3CCC2(CS1(=O)=O)C3(C)C)SC
• InChI: InChI=1S/C22H30N2O3S3/c1-21(2)16-10-11-22(21)14-30(26,27)24(18(22)13-16)19(25)17(23-20(28-3)29-4)12-15-8-6-5-7-9-15/h5-9,16-18H,10-14H2,1-4H3/t16?,17-,18?,22?/m0/s1
• InChIKey: FXZYTDHNPTYHGP-MKYUQLOWSA-N
• XLogP: 4.05
• TPSA: 66.81 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.69
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[bis(methylsulfanyl)methylideneamino]-1-(10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-phenylpropan-1-one?

The IUPAC name of (2S)-2-[bis(methylsulfanyl)methylideneamino]-1-(10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-phenylpropan-1-one (CID 14430225) is (2S)-2-[bis(methylsulfanyl)methylideneamino]-1-(10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-phenylpropan-1-one.

What is the SMILES notation for (2S)-2-[bis(methylsulfanyl)methylideneamino]-1-(10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-phenylpropan-1-one?

The canonical SMILES for (2S)-2-[bis(methylsulfanyl)methylideneamino]-1-(10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-phenylpropan-1-one is CSC(=N[C@@H](Cc1ccccc1)C(=O)N1C2CC3CCC2(CS1(=O)=O)C3(C)C)SC.

What is the InChIKey of (2S)-2-[bis(methylsulfanyl)methylideneamino]-1-(10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-phenylpropan-1-one?

The InChIKey is FXZYTDHNPTYHGP-MKYUQLOWSA-N. The full InChI is InChI=1S/C22H30N2O3S3/c1-21(2)16-10-11-22(21)14-30(26,27)24(18(22)13-16)19(25)17(23-20(28-3)29-4)12-15-8-6-5-7-9-15/h5-9,16-18H,10-14H2,1-4H3/t16?,17-,18?,22?/m0/s1.

What are the key properties of (2S)-2-[bis(methylsulfanyl)methylideneamino]-1-(10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-phenylpropan-1-one?

(2S)-2-[bis(methylsulfanyl)methylideneamino]-1-(10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-phenylpropan-1-one has a molecular weight of 466.69 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[bis(methylsulfanyl)methylideneamino]-1-(10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-phenylpropan-1-one is sourced from PubChem (CID 14430225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).