4-methylbenzoic acid;(4S)-4-methyl-7-[2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenoxy]heptan-2-one;(3S)-3-methyl-6-[2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenoxy]hexanoic acid;2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenol;5-methyl-2-(4-methylphenyl)-1-[(2-methylphenyl)methyl]imidazole;4-methyl-N-prop-2-ynylbenzamide;sulfane

C107H123N9O9S2 — CID 158272882

About 4-methylbenzoic acid;(4S)-4-methyl-7-[2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenoxy]heptan-2-one;(3S)-3-methyl-6-[2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenoxy]hexanoic acid;2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenol;5-methyl-2-(4-methylphenyl)-1-[(2-methylphenyl)methyl]imidazole;4-methyl-N-prop-2-ynylbenzamide;sulfane

4-methylbenzoic acid;(4S)-4-methyl-7-[2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenoxy]heptan-2-one;(3S)-3-methyl-6-[2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenoxy]hexanoic acid;2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenol;5-methyl-2-(4-methylphenyl)-1-[(2-methylphenyl)methyl]imidazole;4-methyl-N-prop-2-ynylbenzamide;sulfane (PubChem CID 158272882) has the molecular formula C107H123N9O9S2 and a molecular weight of 1743.35 g/mol. Its IUPAC name is 4-methylbenzoic acid;(4S)-4-methyl-7-[2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenoxy]heptan-2-one;(3S)-3-methyl-6-[2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenoxy]hexanoic acid;2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenol;5-methyl-2-(4-methylphenyl)-1-[(2-methylphenyl)methyl]imidazole;4-methyl-N-prop-2-ynylbenzamide;sulfane.

Molecular Properties

• Compound Name: 4-methylbenzoic acid;(4S)-4-methyl-7-[2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenoxy]heptan-2-one;(3S)-3-methyl-6-[2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenoxy]hexanoic acid;2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenol;5-methyl-2-(4-methylphenyl)-1-[(2-methylphenyl)methyl]imidazole;4-methyl-N-prop-2-ynylbenzamide;sulfane
• PubChem CID: 158272882
• Molecular Formula: C107H123N9O9S2
• Molecular Weight: 1743.35 g/mol
• Exact Mass: 1741.89
• IUPAC Name: 4-methylbenzoic acid;(4S)-4-methyl-7-[2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenoxy]heptan-2-one;(3S)-3-methyl-6-[2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenoxy]hexanoic acid;2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenol;5-methyl-2-(4-methylphenyl)-1-[(2-methylphenyl)methyl]imidazole;4-methyl-N-prop-2-ynylbenzamide;sulfane
• SMILES: C#CCNC(=O)c1ccc(C)cc1.CC(=O)C[C@@H](C)CCCOc1ccccc1Cn1c(C)cnc1-c1ccc(C)cc1.Cc1ccc(-c2ncc(C)n2Cc2ccccc2C)cc1.Cc1ccc(-c2ncc(C)n2Cc2ccccc2O)cc1.Cc1ccc(-c2ncc(C)n2Cc2ccccc2OCCC[C@H](C)CC(=O)O)cc1.Cc1ccc(C(=O)O)cc1.S.S
• InChI: InChI=1S/C26H32N2O2.C25H30N2O3.C19H20N2.C18H18N2O.C11H11NO.C8H8O2.2H2S/c1-19-11-13-23(14-12-19)26-27-17-21(3)28(26)18-24-9-5-6-10-25(24)30-15-7-8-20(2)16-22(4)29;1-18-10-12-21(13-11-18)25-26-16-20(3)27(25)17-22-8-4-5-9-23(22)30-14-6-7-19(2)15-24(28)29;1-14-8-10-17(11-9-14)19-20-12-16(3)21(19)13-18-7-5-4-6-15(18)2;1-13-7-9-15(10-8-13)18-19-11-14(2)20(18)12-16-5-3-4-6-17(16)21;1-3-8-12-11(13)10-6-4-9(2)5-7-10;1-6-2-4-7(5-3-6)8(9)10;;/h5-6,9-14,17,20H,7-8,15-16,18H2,1-4H3;4-5,8-13,16,19H,6-7,14-15,17H2,1-3H3,(H,28,29);4-12H,13H2,1-3H3;3-11,21H,12H2,1-2H3;1,4-7H,8H2,2H3,(H,12,13);2-5H,1H3,(H,9,10);2*1H2/t20-;19-;;;;;;/m00....../s1
• InChIKey: GJGKJZVORKDPOW-NWXUPCDFSA-N
• XLogP: 23.20
• TPSA: 230.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 29
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1743.35
LogP ≤ 5	23.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzoic acid;(4S)-4-methyl-7-[2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenoxy]heptan-2-one;(3S)-3-methyl-6-[2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenoxy]hexanoic acid;2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenol;5-methyl-2-(4-methylphenyl)-1-[(2-methylphenyl)methyl]imidazole;4-methyl-N-prop-2-ynylbenzamide;sulfane?

The IUPAC name of 4-methylbenzoic acid;(4S)-4-methyl-7-[2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenoxy]heptan-2-one;(3S)-3-methyl-6-[2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenoxy]hexanoic acid;2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenol;5-methyl-2-(4-methylphenyl)-1-[(2-methylphenyl)methyl]imidazole;4-methyl-N-prop-2-ynylbenzamide;sulfane (CID 158272882) is 4-methylbenzoic acid;(4S)-4-methyl-7-[2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenoxy]heptan-2-one;(3S)-3-methyl-6-[2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenoxy]hexanoic acid;2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenol;5-methyl-2-(4-methylphenyl)-1-[(2-methylphenyl)methyl]imidazole;4-methyl-N-prop-2-ynylbenzamide;sulfane.

What is the SMILES notation for 4-methylbenzoic acid;(4S)-4-methyl-7-[2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenoxy]heptan-2-one;(3S)-3-methyl-6-[2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenoxy]hexanoic acid;2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenol;5-methyl-2-(4-methylphenyl)-1-[(2-methylphenyl)methyl]imidazole;4-methyl-N-prop-2-ynylbenzamide;sulfane?

The canonical SMILES for 4-methylbenzoic acid;(4S)-4-methyl-7-[2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenoxy]heptan-2-one;(3S)-3-methyl-6-[2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenoxy]hexanoic acid;2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenol;5-methyl-2-(4-methylphenyl)-1-[(2-methylphenyl)methyl]imidazole;4-methyl-N-prop-2-ynylbenzamide;sulfane is C#CCNC(=O)c1ccc(C)cc1.CC(=O)C[C@@H](C)CCCOc1ccccc1Cn1c(C)cnc1-c1ccc(C)cc1.Cc1ccc(-c2ncc(C)n2Cc2ccccc2C)cc1.Cc1ccc(-c2ncc(C)n2Cc2ccccc2O)cc1.Cc1ccc(-c2ncc(C)n2Cc2ccccc2OCCC[C@H](C)CC(=O)O)cc1.Cc1ccc(C(=O)O)cc1.S.S.

What is the InChIKey of 4-methylbenzoic acid;(4S)-4-methyl-7-[2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenoxy]heptan-2-one;(3S)-3-methyl-6-[2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenoxy]hexanoic acid;2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenol;5-methyl-2-(4-methylphenyl)-1-[(2-methylphenyl)methyl]imidazole;4-methyl-N-prop-2-ynylbenzamide;sulfane?

The InChIKey is GJGKJZVORKDPOW-NWXUPCDFSA-N. The full InChI is InChI=1S/C26H32N2O2.C25H30N2O3.C19H20N2.C18H18N2O.C11H11NO.C8H8O2.2H2S/c1-19-11-13-23(14-12-19)26-27-17-21(3)28(26)18-24-9-5-6-10-25(24)30-15-7-8-20(2)16-22(4)29;1-18-10-12-21(13-11-18)25-26-16-20(3)27(25)17-22-8-4-5-9-23(22)30-14-6-7-19(2)15-24(28)29;1-14-8-10-17(11-9-14)19-20-12-16(3)21(19)13-18-7-5-4-6-15(18)2;1-13-7-9-15(10-8-13)18-19-11-14(2)20(18)12-16-5-3-4-6-17(16)21;1-3-8-12-11(13)10-6-4-9(2)5-7-10;1-6-2-4-7(5-3-6)8(9)10;;/h5-6,9-14,17,20H,7-8,15-16,18H2,1-4H3;4-5,8-13,16,19H,6-7,14-15,17H2,1-3H3,(H,28,29);4-12H,13H2,1-3H3;3-11,21H,12H2,1-2H3;1,4-7H,8H2,2H3,(H,12,13);2-5H,1H3,(H,9,10);2*1H2/t20-;19-;;;;;;/m00....../s1.

What are the key properties of 4-methylbenzoic acid;(4S)-4-methyl-7-[2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenoxy]heptan-2-one;(3S)-3-methyl-6-[2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenoxy]hexanoic acid;2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenol;5-methyl-2-(4-methylphenyl)-1-[(2-methylphenyl)methyl]imidazole;4-methyl-N-prop-2-ynylbenzamide;sulfane?

4-methylbenzoic acid;(4S)-4-methyl-7-[2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenoxy]heptan-2-one;(3S)-3-methyl-6-[2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenoxy]hexanoic acid;2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenol;5-methyl-2-(4-methylphenyl)-1-[(2-methylphenyl)methyl]imidazole;4-methyl-N-prop-2-ynylbenzamide;sulfane has a molecular weight of 1743.35 g/mol, XLogP of 23.20, 29 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methylbenzoic acid;(4S)-4-methyl-7-[2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenoxy]heptan-2-one;(3S)-3-methyl-6-[2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenoxy]hexanoic acid;2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenol;5-methyl-2-(4-methylphenyl)-1-[(2-methylphenyl)methyl]imidazole;4-methyl-N-prop-2-ynylbenzamide;sulfane is sourced from PubChem (CID 158272882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).