[(1S)-1-(6-chloro-3-pyridinyl)ethyl]-methyl-methylimino-oxo-λ6-sulfane;bis(1-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl-methyl-methylimino-oxo-λ6-sulfane);tris(methyl-methylimino-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane)

C61H93ClF4N12O6S6 — CID 159707811

About [(1S)-1-(6-chloro-3-pyridinyl)ethyl]-methyl-methylimino-oxo-λ6-sulfane;bis(1-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl-methyl-methylimino-oxo-λ6-sulfane);tris(methyl-methylimino-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane)

[(1S)-1-(6-chloro-3-pyridinyl)ethyl]-methyl-methylimino-oxo-λ6-sulfane;bis(1-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl-methyl-methylimino-oxo-λ6-sulfane);tris(methyl-methylimino-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane) (PubChem CID 159707811) has the molecular formula C61H93ClF4N12O6S6 and a molecular weight of 1394.34 g/mol. Its IUPAC name is [(1S)-1-(6-chloro-3-pyridinyl)ethyl]-methyl-methylimino-oxo-λ6-sulfane;bis(1-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl-methyl-methylimino-oxo-λ6-sulfane);tris(methyl-methylimino-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane).

Molecular Properties

• Compound Name: [(1S)-1-(6-chloro-3-pyridinyl)ethyl]-methyl-methylimino-oxo-λ6-sulfane;bis(1-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl-methyl-methylimino-oxo-λ6-sulfane);tris(methyl-methylimino-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane)
• PubChem CID: 159707811
• Molecular Formula: C61H93ClF4N12O6S6
• Molecular Weight: 1394.34 g/mol
• Exact Mass: 1392.53
• IUPAC Name: [(1S)-1-(6-chloro-3-pyridinyl)ethyl]-methyl-methylimino-oxo-λ6-sulfane;bis(1-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl-methyl-methylimino-oxo-λ6-sulfane);tris(methyl-methylimino-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane)
• SMILES: CN=S(C)(=O)C(C)c1ccc(C(C)(F)F)nc1.CN=S(C)(=O)C(C)c1ccc(C(C)(F)F)nc1.CN=S(C)(=O)C(C)c1ccc(C)nc1.CN=S(C)(=O)C(C)c1ccc(C)nc1.CN=S(C)(=O)C(C)c1ccc(C)nc1.CN=S(C)(=O)[C@@H](C)c1ccc(Cl)nc1
• InChI: InChI=1S/2C11H16F2N2OS.3C10H16N2OS.C9H13ClN2OS/c2*1-8(17(4,16)14-3)9-5-6-10(15-7-9)11(2,12)13;3*1-8-5-6-10(7-12-8)9(2)14(4,13)11-3;1-7(14(3,13)11-2)8-4-5-9(10)12-6-8/h2*5-8H,1-4H3;3*5-7,9H,1-4H3;4-7H,1-3H3/t;;;;;7-,14?/m.....0/s1
• InChIKey: MYLDMYDUVXNGMA-GDUPGQCMSA-N
• XLogP: 15.02
• TPSA: 253.92 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1394.34
LogP ≤ 5	15.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(6-chloro-3-pyridinyl)ethyl]-methyl-methylimino-oxo-λ6-sulfane;bis(1-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl-methyl-methylimino-oxo-λ6-sulfane);tris(methyl-methylimino-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane)?

The IUPAC name of [(1S)-1-(6-chloro-3-pyridinyl)ethyl]-methyl-methylimino-oxo-λ6-sulfane;bis(1-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl-methyl-methylimino-oxo-λ6-sulfane);tris(methyl-methylimino-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane) (CID 159707811) is [(1S)-1-(6-chloro-3-pyridinyl)ethyl]-methyl-methylimino-oxo-λ6-sulfane;bis(1-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl-methyl-methylimino-oxo-λ6-sulfane);tris(methyl-methylimino-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane).

What is the SMILES notation for [(1S)-1-(6-chloro-3-pyridinyl)ethyl]-methyl-methylimino-oxo-λ6-sulfane;bis(1-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl-methyl-methylimino-oxo-λ6-sulfane);tris(methyl-methylimino-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane)?

The canonical SMILES for [(1S)-1-(6-chloro-3-pyridinyl)ethyl]-methyl-methylimino-oxo-λ6-sulfane;bis(1-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl-methyl-methylimino-oxo-λ6-sulfane);tris(methyl-methylimino-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane) is CN=S(C)(=O)C(C)c1ccc(C(C)(F)F)nc1.CN=S(C)(=O)C(C)c1ccc(C(C)(F)F)nc1.CN=S(C)(=O)C(C)c1ccc(C)nc1.CN=S(C)(=O)C(C)c1ccc(C)nc1.CN=S(C)(=O)C(C)c1ccc(C)nc1.CN=S(C)(=O)[C@@H](C)c1ccc(Cl)nc1.

What is the InChIKey of [(1S)-1-(6-chloro-3-pyridinyl)ethyl]-methyl-methylimino-oxo-λ6-sulfane;bis(1-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl-methyl-methylimino-oxo-λ6-sulfane);tris(methyl-methylimino-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane)?

The InChIKey is MYLDMYDUVXNGMA-GDUPGQCMSA-N. The full InChI is InChI=1S/2C11H16F2N2OS.3C10H16N2OS.C9H13ClN2OS/c2*1-8(17(4,16)14-3)9-5-6-10(15-7-9)11(2,12)13;3*1-8-5-6-10(7-12-8)9(2)14(4,13)11-3;1-7(14(3,13)11-2)8-4-5-9(10)12-6-8/h2*5-8H,1-4H3;3*5-7,9H,1-4H3;4-7H,1-3H3/t;;;;;7-,14?/m.....0/s1.

What are the key properties of [(1S)-1-(6-chloro-3-pyridinyl)ethyl]-methyl-methylimino-oxo-λ6-sulfane;bis(1-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl-methyl-methylimino-oxo-λ6-sulfane);tris(methyl-methylimino-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane)?

[(1S)-1-(6-chloro-3-pyridinyl)ethyl]-methyl-methylimino-oxo-λ6-sulfane;bis(1-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl-methyl-methylimino-oxo-λ6-sulfane);tris(methyl-methylimino-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane) has a molecular weight of 1394.34 g/mol, XLogP of 15.02, 14 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-(6-chloro-3-pyridinyl)ethyl]-methyl-methylimino-oxo-λ6-sulfane;bis(1-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl-methyl-methylimino-oxo-λ6-sulfane);tris(methyl-methylimino-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane) is sourced from PubChem (CID 159707811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).