2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethanamine;6-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]-2-methylhex-1-en-3-one;methane;2-methylprop-2-enoyl chloride

C33H60ClN9O8S2 — CID 162018725

About 2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethanamine;6-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]-2-methylhex-1-en-3-one;methane;2-methylprop-2-enoyl chloride

2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethanamine;6-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]-2-methylhex-1-en-3-one;methane;2-methylprop-2-enoyl chloride (PubChem CID 162018725) has the molecular formula C33H60ClN9O8S2 and a molecular weight of 810.48 g/mol. Its IUPAC name is 2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethanamine;6-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]-2-methylhex-1-en-3-one;methane;2-methylprop-2-enoyl chloride.

Molecular Properties

• Compound Name: 2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethanamine;6-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]-2-methylhex-1-en-3-one;methane;2-methylprop-2-enoyl chloride
• PubChem CID: 162018725
• Molecular Formula: C33H60ClN9O8S2
• Molecular Weight: 810.48 g/mol
• Exact Mass: 809.37
• IUPAC Name: 2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethanamine;6-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]-2-methylhex-1-en-3-one;methane;2-methylprop-2-enoyl chloride
• SMILES: C.C.C=C(C)C(=O)CCCOCCn1cc(CN2CCS(=O)(=O)CC2)nn1.C=C(C)C(=O)Cl.NCCOCCn1cc(CN2CCS(=O)(=O)CC2)nn1
• InChI: InChI=1S/C16H26N4O4S.C11H21N5O3S.C4H5ClO.2CH4/c1-14(2)16(21)4-3-8-24-9-5-20-13-15(17-18-20)12-19-6-10-25(22,23)11-7-19;12-1-5-19-6-2-16-10-11(13-14-16)9-15-3-7-20(17,18)8-4-15;1-3(2)4(5)6;;/h13H,1,3-12H2,2H3;10H,1-9,12H2;1H2,2H3;2*1H4
• InChIKey: YULUGAZHAKZCKJ-UHFFFAOYSA-N
• XLogP: 1.53
• TPSA: 214.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.48
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethanamine;6-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]-2-methylhex-1-en-3-one;methane;2-methylprop-2-enoyl chloride?

The IUPAC name of 2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethanamine;6-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]-2-methylhex-1-en-3-one;methane;2-methylprop-2-enoyl chloride (CID 162018725) is 2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethanamine;6-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]-2-methylhex-1-en-3-one;methane;2-methylprop-2-enoyl chloride.

What is the SMILES notation for 2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethanamine;6-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]-2-methylhex-1-en-3-one;methane;2-methylprop-2-enoyl chloride?

The canonical SMILES for 2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethanamine;6-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]-2-methylhex-1-en-3-one;methane;2-methylprop-2-enoyl chloride is C.C.C=C(C)C(=O)CCCOCCn1cc(CN2CCS(=O)(=O)CC2)nn1.C=C(C)C(=O)Cl.NCCOCCn1cc(CN2CCS(=O)(=O)CC2)nn1.

What is the InChIKey of 2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethanamine;6-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]-2-methylhex-1-en-3-one;methane;2-methylprop-2-enoyl chloride?

The InChIKey is YULUGAZHAKZCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O4S.C11H21N5O3S.C4H5ClO.2CH4/c1-14(2)16(21)4-3-8-24-9-5-20-13-15(17-18-20)12-19-6-10-25(22,23)11-7-19;12-1-5-19-6-2-16-10-11(13-14-16)9-15-3-7-20(17,18)8-4-15;1-3(2)4(5)6;;/h13H,1,3-12H2,2H3;10H,1-9,12H2;1H2,2H3;2*1H4.

What are the key properties of 2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethanamine;6-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]-2-methylhex-1-en-3-one;methane;2-methylprop-2-enoyl chloride?

2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethanamine;6-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]-2-methylhex-1-en-3-one;methane;2-methylprop-2-enoyl chloride has a molecular weight of 810.48 g/mol, XLogP of 1.53, 18 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethanamine;6-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]-2-methylhex-1-en-3-one;methane;2-methylprop-2-enoyl chloride is sourced from PubChem (CID 162018725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).