potassium;tert-butyl N-[[(1R)-6-iodo-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate;ethanethioate;S-[(5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl] ethanethioate

C36H50IKN2O6S2 — CID 157348023

About potassium;tert-butyl N-[[(1R)-6-iodo-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate;ethanethioate;S-[(5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl] ethanethioate

potassium;tert-butyl N-[[(1R)-6-iodo-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate;ethanethioate;S-[(5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl] ethanethioate (PubChem CID 157348023) has the molecular formula C36H50IKN2O6S2 and a molecular weight of 836.94 g/mol. Its IUPAC name is potassium;tert-butyl N-[[(1R)-6-iodo-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate;ethanethioate;S-[(5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl] ethanethioate.

Molecular Properties

• Compound Name: potassium;tert-butyl N-[[(1R)-6-iodo-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate;ethanethioate;S-[(5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl] ethanethioate
• PubChem CID: 157348023
• Molecular Formula: C36H50IKN2O6S2
• Molecular Weight: 836.94 g/mol
• Exact Mass: 836.18
• IUPAC Name: potassium;tert-butyl N-[[(1R)-6-iodo-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate;ethanethioate;S-[(5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl] ethanethioate
• SMILES: CC(=O)Sc1ccc2c(c1)CCC[C@H]2CNC(=O)OC(C)(C)C.CC(=O)[S-].CC(C)(C)OC(=O)NC[C@@H]1CCCc2cc(I)ccc21.[K+]
• InChI: InChI=1S/C18H25NO3S.C16H22INO2.C2H4OS.K/c1-12(20)23-15-8-9-16-13(10-15)6-5-7-14(16)11-19-17(21)22-18(2,3)4;1-16(2,3)20-15(19)18-10-12-6-4-5-11-9-13(17)7-8-14(11)12;1-2(3)4;/h8-10,14H,5-7,11H2,1-4H3,(H,19,21);7-9,12H,4-6,10H2,1-3H3,(H,18,19);1H3,(H,3,4);/q;;;+1/p-1/t14-;12-;;/m00../s1
• InChIKey: BHEWFESOPZECPO-CEXIAJAWSA-M
• XLogP: 5.59
• TPSA: 110.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.94
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of potassium;tert-butyl N-[[(1R)-6-iodo-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate;ethanethioate;S-[(5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl] ethanethioate?

The IUPAC name of potassium;tert-butyl N-[[(1R)-6-iodo-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate;ethanethioate;S-[(5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl] ethanethioate (CID 157348023) is potassium;tert-butyl N-[[(1R)-6-iodo-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate;ethanethioate;S-[(5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl] ethanethioate.

What is the SMILES notation for potassium;tert-butyl N-[[(1R)-6-iodo-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate;ethanethioate;S-[(5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl] ethanethioate?

The canonical SMILES for potassium;tert-butyl N-[[(1R)-6-iodo-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate;ethanethioate;S-[(5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl] ethanethioate is CC(=O)Sc1ccc2c(c1)CCC[C@H]2CNC(=O)OC(C)(C)C.CC(=O)[S-].CC(C)(C)OC(=O)NC[C@@H]1CCCc2cc(I)ccc21.[K+].

What is the InChIKey of potassium;tert-butyl N-[[(1R)-6-iodo-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate;ethanethioate;S-[(5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl] ethanethioate?

The InChIKey is BHEWFESOPZECPO-CEXIAJAWSA-M. The full InChI is InChI=1S/C18H25NO3S.C16H22INO2.C2H4OS.K/c1-12(20)23-15-8-9-16-13(10-15)6-5-7-14(16)11-19-17(21)22-18(2,3)4;1-16(2,3)20-15(19)18-10-12-6-4-5-11-9-13(17)7-8-14(11)12;1-2(3)4;/h8-10,14H,5-7,11H2,1-4H3,(H,19,21);7-9,12H,4-6,10H2,1-3H3,(H,18,19);1H3,(H,3,4);/q;;;+1/p-1/t14-;12-;;/m00../s1.

What are the key properties of potassium;tert-butyl N-[[(1R)-6-iodo-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate;ethanethioate;S-[(5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl] ethanethioate?

potassium;tert-butyl N-[[(1R)-6-iodo-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate;ethanethioate;S-[(5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl] ethanethioate has a molecular weight of 836.94 g/mol, XLogP of 5.59, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for potassium;tert-butyl N-[[(1R)-6-iodo-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate;ethanethioate;S-[(5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl] ethanethioate is sourced from PubChem (CID 157348023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).