acetonitrile;3-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]acetyl]sulfanylpropanoic acid;bis(6-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]-5-oxohexanoic acid);3-aminopropanoic acid;benzyl 6-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]-5-oxohexanoate;benzyl 3-aminopropanoate;deuterioethane;deuterio(fluoro)methane;tris(N,N-diethylethanamine);tris((2,5-dioxopyrrolidin-1-yl) 2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]acetate);[6-[2,6-dioxo-6-(sulfanylamino)hexyl]-3,4,5-trimethyloxan-2-yl]methyl acetate;methane;3-sulfanylpropanoic acid

C182H307FN10O56S3 — CID 167701196

About acetonitrile;3-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]acetyl]sulfanylpropanoic acid;bis(6-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]-5-oxohexanoic acid);3-aminopropanoic acid;benzyl 6-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]-5-oxohexanoate;benzyl 3-aminopropanoate;deuterioethane;deuterio(fluoro)methane;tris(N,N-diethylethanamine);tris((2,5-dioxopyrrolidin-1-yl) 2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]acetate);[6-[2,6-dioxo-6-(sulfanylamino)hexyl]-3,4,5-trimethyloxan-2-yl]methyl acetate;methane;3-sulfanylpropanoic acid

acetonitrile;3-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]acetyl]sulfanylpropanoic acid;bis(6-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]-5-oxohexanoic acid);3-aminopropanoic acid;benzyl 6-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]-5-oxohexanoate;benzyl 3-aminopropanoate;deuterioethane;deuterio(fluoro)methane;tris(N,N-diethylethanamine);tris((2,5-dioxopyrrolidin-1-yl) 2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]acetate);[6-[2,6-dioxo-6-(sulfanylamino)hexyl]-3,4,5-trimethyloxan-2-yl]methyl acetate;methane;3-sulfanylpropanoic acid (PubChem CID 167701196) has the molecular formula C182H307FN10O56S3 and a molecular weight of 3648.68 g/mol. Its IUPAC name is acetonitrile;3-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]acetyl]sulfanylpropanoic acid;bis(6-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]-5-oxohexanoic acid);3-aminopropanoic acid;benzyl 6-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]-5-oxohexanoate;benzyl 3-aminopropanoate;deuterioethane;deuterio(fluoro)methane;tris(N,N-diethylethanamine);tris((2,5-dioxopyrrolidin-1-yl) 2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]acetate);[6-[2,6-dioxo-6-(sulfanylamino)hexyl]-3,4,5-trimethyloxan-2-yl]methyl acetate;methane;3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: acetonitrile;3-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]acetyl]sulfanylpropanoic acid;bis(6-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]-5-oxohexanoic acid);3-aminopropanoic acid;benzyl 6-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]-5-oxohexanoate;benzyl 3-aminopropanoate;deuterioethane;deuterio(fluoro)methane;tris(N,N-diethylethanamine);tris((2,5-dioxopyrrolidin-1-yl) 2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]acetate);[6-[2,6-dioxo-6-(sulfanylamino)hexyl]-3,4,5-trimethyloxan-2-yl]methyl acetate;methane;3-sulfanylpropanoic acid
• PubChem CID: 167701196
• Molecular Formula: C182H307FN10O56S3
• Molecular Weight: 3648.68 g/mol
• Exact Mass: 3646.08
• IUPAC Name: acetonitrile;3-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]acetyl]sulfanylpropanoic acid;bis(6-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]-5-oxohexanoic acid);3-aminopropanoic acid;benzyl 6-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]-5-oxohexanoate;benzyl 3-aminopropanoate;deuterioethane;deuterio(fluoro)methane;tris(N,N-diethylethanamine);tris((2,5-dioxopyrrolidin-1-yl) 2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]acetate);[6-[2,6-dioxo-6-(sulfanylamino)hexyl]-3,4,5-trimethyloxan-2-yl]methyl acetate;methane;3-sulfanylpropanoic acid
• SMILES: C.CC#N.CC(=O)OCC1OC(CC(=O)CCCC(=O)NS)C(C)C(C)C1C.CC(=O)OCC1OC(CC(=O)CCCC(=O)O)C(C)C(C)C1C.CC(=O)OCC1OC(CC(=O)CCCC(=O)O)C(C)C(C)C1C.CC(=O)OCC1OC(CC(=O)CCCC(=O)OCc2ccccc2)C(C)C(C)C1C.CC(=O)OCC1OC(CC(=O)ON2C(=O)CCC2=O)C(C)C(C)C1C.CC(=O)OCC1OC(CC(=O)ON2C(=O)CCC2=O)C(C)C(C)C1C.CC(=O)OCC1OC(CC(=O)ON2C(=O)CCC2=O)C(C)C(C)C1C.CC(=O)OCC1OC(CC(=O)SCCC(=O)O)C(C)C(C)C1C.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.NCCC(=O)O.NCCC(=O)OCc1ccccc1.O=C(O)CCS.[2H]CC.[2H]CF
• InChI: InChI=1S/C24H34O6.3C17H25NO7.C17H29NO5S.2C17H28O6.C16H26O6S.C10H13NO2.3C6H15N.C3H7NO2.C3H6O2S.C2H3N.C2H6.CH3F.CH4/c1-16-17(2)22(30-23(18(16)3)15-28-19(4)25)13-21(26)11-8-12-24(27)29-14-20-9-6-5-7-10-20;3*1-9-10(2)13(24-14(11(9)3)8-23-12(4)19)7-17(22)25-18-15(20)5-6-16(18)21;1-10-11(2)15(8-14(20)6-5-7-17(21)18-24)23-16(12(10)3)9-22-13(4)19;2*1-10-11(2)15(8-14(19)6-5-7-17(20)21)23-16(12(10)3)9-22-13(4)18;1-9-10(2)13(7-16(20)23-6-5-15(18)19)22-14(11(9)3)8-21-12(4)17;11-7-6-10(12)13-8-9-4-2-1-3-5-9;3*1-4-7(5-2)6-3;4-2-1-3(5)6;4-3(5)1-2-6;1-2-3;2*1-2;/h5-7,9-10,16-18,22-23H,8,11-15H2,1-4H3;3*9-11,13-14H,5-8H2,1-4H3;10-12,15-16,24H,5-9H2,1-4H3,(H,18,21);2*10-12,15-16H,5-9H2,1-4H3,(H,20,21);9-11,13-14H,5-8H2,1-4H3,(H,18,19);1-5H,6-8,11H2;3*4-6H2,1-3H3;1-2,4H2,(H,5,6);6H,1-2H2,(H,4,5);1H3;1-2H3;1H3;1H4/i;;;;;;;;;;;;;;;2*1D
• InChIKey: YKJTXMYOFBFUER-FTGNSQLTSA-N
• XLogP: 25.02
• TPSA: 914.38 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 60
• Rotatable Bonds: 73
• Heavy Atoms: 252
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3648.68
LogP ≤ 5	25.02
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	60

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetonitrile;3-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]acetyl]sulfanylpropanoic acid;bis(6-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]-5-oxohexanoic acid);3-aminopropanoic acid;benzyl 6-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]-5-oxohexanoate;benzyl 3-aminopropanoate;deuterioethane;deuterio(fluoro)methane;tris(N,N-diethylethanamine);tris((2,5-dioxopyrrolidin-1-yl) 2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]acetate);[6-[2,6-dioxo-6-(sulfanylamino)hexyl]-3,4,5-trimethyloxan-2-yl]methyl acetate;methane;3-sulfanylpropanoic acid?

The IUPAC name of acetonitrile;3-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]acetyl]sulfanylpropanoic acid;bis(6-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]-5-oxohexanoic acid);3-aminopropanoic acid;benzyl 6-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]-5-oxohexanoate;benzyl 3-aminopropanoate;deuterioethane;deuterio(fluoro)methane;tris(N,N-diethylethanamine);tris((2,5-dioxopyrrolidin-1-yl) 2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]acetate);[6-[2,6-dioxo-6-(sulfanylamino)hexyl]-3,4,5-trimethyloxan-2-yl]methyl acetate;methane;3-sulfanylpropanoic acid (CID 167701196) is acetonitrile;3-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]acetyl]sulfanylpropanoic acid;bis(6-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]-5-oxohexanoic acid);3-aminopropanoic acid;benzyl 6-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]-5-oxohexanoate;benzyl 3-aminopropanoate;deuterioethane;deuterio(fluoro)methane;tris(N,N-diethylethanamine);tris((2,5-dioxopyrrolidin-1-yl) 2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]acetate);[6-[2,6-dioxo-6-(sulfanylamino)hexyl]-3,4,5-trimethyloxan-2-yl]methyl acetate;methane;3-sulfanylpropanoic acid.

What is the SMILES notation for acetonitrile;3-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]acetyl]sulfanylpropanoic acid;bis(6-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]-5-oxohexanoic acid);3-aminopropanoic acid;benzyl 6-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]-5-oxohexanoate;benzyl 3-aminopropanoate;deuterioethane;deuterio(fluoro)methane;tris(N,N-diethylethanamine);tris((2,5-dioxopyrrolidin-1-yl) 2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]acetate);[6-[2,6-dioxo-6-(sulfanylamino)hexyl]-3,4,5-trimethyloxan-2-yl]methyl acetate;methane;3-sulfanylpropanoic acid?

The canonical SMILES for acetonitrile;3-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]acetyl]sulfanylpropanoic acid;bis(6-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]-5-oxohexanoic acid);3-aminopropanoic acid;benzyl 6-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]-5-oxohexanoate;benzyl 3-aminopropanoate;deuterioethane;deuterio(fluoro)methane;tris(N,N-diethylethanamine);tris((2,5-dioxopyrrolidin-1-yl) 2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]acetate);[6-[2,6-dioxo-6-(sulfanylamino)hexyl]-3,4,5-trimethyloxan-2-yl]methyl acetate;methane;3-sulfanylpropanoic acid is C.CC#N.CC(=O)OCC1OC(CC(=O)CCCC(=O)NS)C(C)C(C)C1C.CC(=O)OCC1OC(CC(=O)CCCC(=O)O)C(C)C(C)C1C.CC(=O)OCC1OC(CC(=O)CCCC(=O)O)C(C)C(C)C1C.CC(=O)OCC1OC(CC(=O)CCCC(=O)OCc2ccccc2)C(C)C(C)C1C.CC(=O)OCC1OC(CC(=O)ON2C(=O)CCC2=O)C(C)C(C)C1C.CC(=O)OCC1OC(CC(=O)ON2C(=O)CCC2=O)C(C)C(C)C1C.CC(=O)OCC1OC(CC(=O)ON2C(=O)CCC2=O)C(C)C(C)C1C.CC(=O)OCC1OC(CC(=O)SCCC(=O)O)C(C)C(C)C1C.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.NCCC(=O)O.NCCC(=O)OCc1ccccc1.O=C(O)CCS.[2H]CC.[2H]CF.

What is the InChIKey of acetonitrile;3-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]acetyl]sulfanylpropanoic acid;bis(6-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]-5-oxohexanoic acid);3-aminopropanoic acid;benzyl 6-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]-5-oxohexanoate;benzyl 3-aminopropanoate;deuterioethane;deuterio(fluoro)methane;tris(N,N-diethylethanamine);tris((2,5-dioxopyrrolidin-1-yl) 2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]acetate);[6-[2,6-dioxo-6-(sulfanylamino)hexyl]-3,4,5-trimethyloxan-2-yl]methyl acetate;methane;3-sulfanylpropanoic acid?

The InChIKey is YKJTXMYOFBFUER-FTGNSQLTSA-N. The full InChI is InChI=1S/C24H34O6.3C17H25NO7.C17H29NO5S.2C17H28O6.C16H26O6S.C10H13NO2.3C6H15N.C3H7NO2.C3H6O2S.C2H3N.C2H6.CH3F.CH4/c1-16-17(2)22(30-23(18(16)3)15-28-19(4)25)13-21(26)11-8-12-24(27)29-14-20-9-6-5-7-10-20;3*1-9-10(2)13(24-14(11(9)3)8-23-12(4)19)7-17(22)25-18-15(20)5-6-16(18)21;1-10-11(2)15(8-14(20)6-5-7-17(21)18-24)23-16(12(10)3)9-22-13(4)19;2*1-10-11(2)15(8-14(19)6-5-7-17(20)21)23-16(12(10)3)9-22-13(4)18;1-9-10(2)13(7-16(20)23-6-5-15(18)19)22-14(11(9)3)8-21-12(4)17;11-7-6-10(12)13-8-9-4-2-1-3-5-9;3*1-4-7(5-2)6-3;4-2-1-3(5)6;4-3(5)1-2-6;1-2-3;2*1-2;/h5-7,9-10,16-18,22-23H,8,11-15H2,1-4H3;3*9-11,13-14H,5-8H2,1-4H3;10-12,15-16,24H,5-9H2,1-4H3,(H,18,21);2*10-12,15-16H,5-9H2,1-4H3,(H,20,21);9-11,13-14H,5-8H2,1-4H3,(H,18,19);1-5H,6-8,11H2;3*4-6H2,1-3H3;1-2,4H2,(H,5,6);6H,1-2H2,(H,4,5);1H3;1-2H3;1H3;1H4/i;;;;;;;;;;;;;;;2*1D;.

What are the key properties of acetonitrile;3-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]acetyl]sulfanylpropanoic acid;bis(6-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]-5-oxohexanoic acid);3-aminopropanoic acid;benzyl 6-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]-5-oxohexanoate;benzyl 3-aminopropanoate;deuterioethane;deuterio(fluoro)methane;tris(N,N-diethylethanamine);tris((2,5-dioxopyrrolidin-1-yl) 2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]acetate);[6-[2,6-dioxo-6-(sulfanylamino)hexyl]-3,4,5-trimethyloxan-2-yl]methyl acetate;methane;3-sulfanylpropanoic acid?

acetonitrile;3-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]acetyl]sulfanylpropanoic acid;bis(6-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]-5-oxohexanoic acid);3-aminopropanoic acid;benzyl 6-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]-5-oxohexanoate;benzyl 3-aminopropanoate;deuterioethane;deuterio(fluoro)methane;tris(N,N-diethylethanamine);tris((2,5-dioxopyrrolidin-1-yl) 2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]acetate);[6-[2,6-dioxo-6-(sulfanylamino)hexyl]-3,4,5-trimethyloxan-2-yl]methyl acetate;methane;3-sulfanylpropanoic acid has a molecular weight of 3648.68 g/mol, XLogP of 25.02, 73 rotatable bonds, 10 hydrogen bond donors, and 60 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;3-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]acetyl]sulfanylpropanoic acid;bis(6-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]-5-oxohexanoic acid);3-aminopropanoic acid;benzyl 6-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]-5-oxohexanoate;benzyl 3-aminopropanoate;deuterioethane;deuterio(fluoro)methane;tris(N,N-diethylethanamine);tris((2,5-dioxopyrrolidin-1-yl) 2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]acetate);[6-[2,6-dioxo-6-(sulfanylamino)hexyl]-3,4,5-trimethyloxan-2-yl]methyl acetate;methane;3-sulfanylpropanoic acid is sourced from PubChem (CID 167701196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).