(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione;trimethylsulfanium

C56H67Cl5F3N8O18PS2 — CID 173261509

About (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione;trimethylsulfanium

(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione;trimethylsulfanium (PubChem CID 173261509) has the molecular formula C56H67Cl5F3N8O18PS2 and a molecular weight of 1469.56 g/mol. Its IUPAC name is (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione;trimethylsulfanium.

Molecular Properties

• Compound Name: (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione;trimethylsulfanium
• PubChem CID: 173261509
• Molecular Formula: C56H67Cl5F3N8O18PS2
• Molecular Weight: 1469.56 g/mol
• Exact Mass: 1466.21
• IUPAC Name: (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione;trimethylsulfanium
• SMILES: CC1COc2ccccc2N1C(=O)C(Cl)Cl.CCc1cccc(C)c1N(C(=O)CCl)C(C)COC.CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c([N+](=O)[O-])c1.C[S+](C)C.Nc1c([N+](=O)[O-])cnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl.O=C(O)CNCP(=O)([O-])O
• InChI: InChI=1S/C15H22ClNO2.C14H13NO7S.C11H11Cl2NO2.C10H5Cl2F3N4O2.C3H8NO5P.C3H9S/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4;1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17;1-7-6-16-9-5-3-2-4-8(9)14(7)11(15)10(12)13;11-5-1-4(10(13,14)15)2-6(12)8(5)18-9(16)7(3-17-18)19(20)21;5-3(6)1-4-2-10(7,8)9;1-4(2)3/h6-8,12H,5,9-10H2,1-4H3;5-7,13H,2-4H2,1H3;2-5,7,10H,6H2,1H3;1-3H,16H2;4H,1-2H2,(H,5,6)(H2,7,8,9);1-3H3/q;;;;;+1/p-1
• InChIKey: SRRFFVVRGROKDJ-UHFFFAOYSA-M
• XLogP: 9.23
• TPSA: 384.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1469.56
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione;trimethylsulfanium?

The IUPAC name of (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione;trimethylsulfanium (CID 173261509) is (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione;trimethylsulfanium.

What is the SMILES notation for (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione;trimethylsulfanium?

The canonical SMILES for (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione;trimethylsulfanium is CC1COc2ccccc2N1C(=O)C(Cl)Cl.CCc1cccc(C)c1N(C(=O)CCl)C(C)COC.CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c([N+](=O)[O-])c1.C[S+](C)C.Nc1c([N+](=O)[O-])cnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl.O=C(O)CNCP(=O)([O-])O.

What is the InChIKey of (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione;trimethylsulfanium?

The InChIKey is SRRFFVVRGROKDJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H22ClNO2.C14H13NO7S.C11H11Cl2NO2.C10H5Cl2F3N4O2.C3H8NO5P.C3H9S/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4;1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17;1-7-6-16-9-5-3-2-4-8(9)14(7)11(15)10(12)13;11-5-1-4(10(13,14)15)2-6(12)8(5)18-9(16)7(3-17-18)19(20)21;5-3(6)1-4-2-10(7,8)9;1-4(2)3/h6-8,12H,5,9-10H2,1-4H3;5-7,13H,2-4H2,1H3;2-5,7,10H,6H2,1H3;1-3H,16H2;4H,1-2H2,(H,5,6)(H2,7,8,9);1-3H3/q;;;;;+1/p-1.

What are the key properties of (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione;trimethylsulfanium?

(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione;trimethylsulfanium has a molecular weight of 1469.56 g/mol, XLogP of 9.23, 17 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione;trimethylsulfanium is sourced from PubChem (CID 173261509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).