N-[[7-[5,5-dimethyl-3-(2-methylprop-2-enyl)-6,7-dihydro-4H-1-benzothiophen-2-yl]-3,4-dihydro-2H-chromen-6-yl]methyl]thiohydroxylamine

C24H31NOS2 — CID 130240416

About N-[[7-[5,5-dimethyl-3-(2-methylprop-2-enyl)-6,7-dihydro-4H-1-benzothiophen-2-yl]-3,4-dihydro-2H-chromen-6-yl]methyl]thiohydroxylamine

N-[[7-[5,5-dimethyl-3-(2-methylprop-2-enyl)-6,7-dihydro-4H-1-benzothiophen-2-yl]-3,4-dihydro-2H-chromen-6-yl]methyl]thiohydroxylamine (PubChem CID 130240416) has the molecular formula C24H31NOS2 and a molecular weight of 413.65 g/mol. Its IUPAC name is N-[[7-[5,5-dimethyl-3-(2-methylprop-2-enyl)-6,7-dihydro-4H-1-benzothiophen-2-yl]-3,4-dihydro-2H-chromen-6-yl]methyl]thiohydroxylamine.

Molecular Properties

• Compound Name: N-[[7-[5,5-dimethyl-3-(2-methylprop-2-enyl)-6,7-dihydro-4H-1-benzothiophen-2-yl]-3,4-dihydro-2H-chromen-6-yl]methyl]thiohydroxylamine
• PubChem CID: 130240416
• Molecular Formula: C24H31NOS2
• Molecular Weight: 413.65 g/mol
• Exact Mass: 413.18
• IUPAC Name: N-[[7-[5,5-dimethyl-3-(2-methylprop-2-enyl)-6,7-dihydro-4H-1-benzothiophen-2-yl]-3,4-dihydro-2H-chromen-6-yl]methyl]thiohydroxylamine
• SMILES: C=C(C)Cc1c(-c2cc3c(cc2CNS)CCCO3)sc2c1CC(C)(C)CC2
• InChI: InChI=1S/C24H31NOS2/c1-15(2)10-19-20-13-24(3,4)8-7-22(20)28-23(19)18-12-21-16(6-5-9-26-21)11-17(18)14-25-27/h11-12,25,27H,1,5-10,13-14H2,2-4H3
• InChIKey: QALYDYVGGUJUNW-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 21.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.65
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[7-[5,5-dimethyl-3-(2-methylprop-2-enyl)-6,7-dihydro-4H-1-benzothiophen-2-yl]-3,4-dihydro-2H-chromen-6-yl]methyl]thiohydroxylamine?

The IUPAC name of N-[[7-[5,5-dimethyl-3-(2-methylprop-2-enyl)-6,7-dihydro-4H-1-benzothiophen-2-yl]-3,4-dihydro-2H-chromen-6-yl]methyl]thiohydroxylamine (CID 130240416) is N-[[7-[5,5-dimethyl-3-(2-methylprop-2-enyl)-6,7-dihydro-4H-1-benzothiophen-2-yl]-3,4-dihydro-2H-chromen-6-yl]methyl]thiohydroxylamine.

What is the SMILES notation for N-[[7-[5,5-dimethyl-3-(2-methylprop-2-enyl)-6,7-dihydro-4H-1-benzothiophen-2-yl]-3,4-dihydro-2H-chromen-6-yl]methyl]thiohydroxylamine?

The canonical SMILES for N-[[7-[5,5-dimethyl-3-(2-methylprop-2-enyl)-6,7-dihydro-4H-1-benzothiophen-2-yl]-3,4-dihydro-2H-chromen-6-yl]methyl]thiohydroxylamine is C=C(C)Cc1c(-c2cc3c(cc2CNS)CCCO3)sc2c1CC(C)(C)CC2.

What is the InChIKey of N-[[7-[5,5-dimethyl-3-(2-methylprop-2-enyl)-6,7-dihydro-4H-1-benzothiophen-2-yl]-3,4-dihydro-2H-chromen-6-yl]methyl]thiohydroxylamine?

The InChIKey is QALYDYVGGUJUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NOS2/c1-15(2)10-19-20-13-24(3,4)8-7-22(20)28-23(19)18-12-21-16(6-5-9-26-21)11-17(18)14-25-27/h11-12,25,27H,1,5-10,13-14H2,2-4H3.

What are the key properties of N-[[7-[5,5-dimethyl-3-(2-methylprop-2-enyl)-6,7-dihydro-4H-1-benzothiophen-2-yl]-3,4-dihydro-2H-chromen-6-yl]methyl]thiohydroxylamine?

N-[[7-[5,5-dimethyl-3-(2-methylprop-2-enyl)-6,7-dihydro-4H-1-benzothiophen-2-yl]-3,4-dihydro-2H-chromen-6-yl]methyl]thiohydroxylamine has a molecular weight of 413.65 g/mol, XLogP of 6.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[7-[5,5-dimethyl-3-(2-methylprop-2-enyl)-6,7-dihydro-4H-1-benzothiophen-2-yl]-3,4-dihydro-2H-chromen-6-yl]methyl]thiohydroxylamine is sourced from PubChem (CID 130240416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).