but-2-yne;ethane;(2S)-2-methylthiirane;S-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)thiohydroxylamine

C28H38N2OS2 — CID 143642554

About but-2-yne;ethane;(2S)-2-methylthiirane;S-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)thiohydroxylamine

but-2-yne;ethane;(2S)-2-methylthiirane;S-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)thiohydroxylamine (PubChem CID 143642554) has the molecular formula C28H38N2OS2 and a molecular weight of 482.76 g/mol. Its IUPAC name is but-2-yne;ethane;(2S)-2-methylthiirane;S-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)thiohydroxylamine.

Molecular Properties

• Compound Name: but-2-yne;ethane;(2S)-2-methylthiirane;S-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)thiohydroxylamine
• PubChem CID: 143642554
• Molecular Formula: C28H38N2OS2
• Molecular Weight: 482.76 g/mol
• Exact Mass: 482.24
• IUPAC Name: but-2-yne;ethane;(2S)-2-methylthiirane;S-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)thiohydroxylamine
• SMILES: CC.CC#CC.C[C@H]1CS1.NSc1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1
• InChI: InChI=1S/C19H20N2OS.C4H6.C3H6S.C2H6/c20-23-15-7-5-14(6-8-15)17-13-19(9-11-21-12-10-19)22-18-4-2-1-3-16(17)18;1-3-4-2;1-3-2-4-3;1-2/h1-8,13,21H,9-12,20H2;1-2H3;3H,2H2,1H3;1-2H3/t;;3-;/m..0./s1
• InChIKey: SOJKIUIEPLOZPA-PYLAUUEMSA-N
• XLogP: 6.78
• TPSA: 47.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.76
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of but-2-yne;ethane;(2S)-2-methylthiirane;S-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)thiohydroxylamine?

The IUPAC name of but-2-yne;ethane;(2S)-2-methylthiirane;S-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)thiohydroxylamine (CID 143642554) is but-2-yne;ethane;(2S)-2-methylthiirane;S-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)thiohydroxylamine.

What is the SMILES notation for but-2-yne;ethane;(2S)-2-methylthiirane;S-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)thiohydroxylamine?

The canonical SMILES for but-2-yne;ethane;(2S)-2-methylthiirane;S-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)thiohydroxylamine is CC.CC#CC.C[C@H]1CS1.NSc1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1.

What is the InChIKey of but-2-yne;ethane;(2S)-2-methylthiirane;S-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)thiohydroxylamine?

The InChIKey is SOJKIUIEPLOZPA-PYLAUUEMSA-N. The full InChI is InChI=1S/C19H20N2OS.C4H6.C3H6S.C2H6/c20-23-15-7-5-14(6-8-15)17-13-19(9-11-21-12-10-19)22-18-4-2-1-3-16(17)18;1-3-4-2;1-3-2-4-3;1-2/h1-8,13,21H,9-12,20H2;1-2H3;3H,2H2,1H3;1-2H3/t;;3-;/m..0./s1.

What are the key properties of but-2-yne;ethane;(2S)-2-methylthiirane;S-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)thiohydroxylamine?

but-2-yne;ethane;(2S)-2-methylthiirane;S-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)thiohydroxylamine has a molecular weight of 482.76 g/mol, XLogP of 6.78, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for but-2-yne;ethane;(2S)-2-methylthiirane;S-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)thiohydroxylamine is sourced from PubChem (CID 143642554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).