[(E)-(6-bromo-2-methyl-2,3-dihydrothiochromen-4-ylidene)amino] methanesulfonate;[(E)-(6-chloro-2,3-dimethyl-2,3-dihydrothiochromen-4-ylidene)amino] methanesulfonate;[(E)-(6-chloro-2,2-dimethyl-3H-thiochromen-4-ylidene)amino] 4-methylbenzenesulfonate;[(E)-(3,3-dimethyl-2H-benzo[f]thiochromen-1-ylidene)amino] methanesulfonate;[(E)-(2,3-dimethyl-2,3-dihydrobenzo[f]thiochromen-1-ylidene)amino] 4-methylbenzenesulfonate;[(E)-(3-methyl-2,3-dihydrobenzo[f]thiochromen-1-ylidene)amino] 4-methylbenzenesulfonate

C100H101BrCl2N6O18S12 — CID 172964382

About [(E)-(6-bromo-2-methyl-2,3-dihydrothiochromen-4-ylidene)amino] methanesulfonate;[(E)-(6-chloro-2,3-dimethyl-2,3-dihydrothiochromen-4-ylidene)amino] methanesulfonate;[(E)-(6-chloro-2,2-dimethyl-3H-thiochromen-4-ylidene)amino] 4-methylbenzenesulfonate;[(E)-(3,3-dimethyl-2H-benzo[f]thiochromen-1-ylidene)amino] methanesulfonate;[(E)-(2,3-dimethyl-2,3-dihydrobenzo[f]thiochromen-1-ylidene)amino] 4-methylbenzenesulfonate;[(E)-(3-methyl-2,3-dihydrobenzo[f]thiochromen-1-ylidene)amino] 4-methylbenzenesulfonate

[(E)-(6-bromo-2-methyl-2,3-dihydrothiochromen-4-ylidene)amino] methanesulfonate;[(E)-(6-chloro-2,3-dimethyl-2,3-dihydrothiochromen-4-ylidene)amino] methanesulfonate;[(E)-(6-chloro-2,2-dimethyl-3H-thiochromen-4-ylidene)amino] 4-methylbenzenesulfonate;[(E)-(3,3-dimethyl-2H-benzo[f]thiochromen-1-ylidene)amino] methanesulfonate;[(E)-(2,3-dimethyl-2,3-dihydrobenzo[f]thiochromen-1-ylidene)amino] 4-methylbenzenesulfonate;[(E)-(3-methyl-2,3-dihydrobenzo[f]thiochromen-1-ylidene)amino] 4-methylbenzenesulfonate (PubChem CID 172964382) has the molecular formula C100H101BrCl2N6O18S12 and a molecular weight of 2210.55 g/mol. Its IUPAC name is [(E)-(6-bromo-2-methyl-2,3-dihydrothiochromen-4-ylidene)amino] methanesulfonate;[(E)-(6-chloro-2,3-dimethyl-2,3-dihydrothiochromen-4-ylidene)amino] methanesulfonate;[(E)-(6-chloro-2,2-dimethyl-3H-thiochromen-4-ylidene)amino] 4-methylbenzenesulfonate;[(E)-(3,3-dimethyl-2H-benzo[f]thiochromen-1-ylidene)amino] methanesulfonate;[(E)-(2,3-dimethyl-2,3-dihydrobenzo[f]thiochromen-1-ylidene)amino] 4-methylbenzenesulfonate;[(E)-(3-methyl-2,3-dihydrobenzo[f]thiochromen-1-ylidene)amino] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [(E)-(6-bromo-2-methyl-2,3-dihydrothiochromen-4-ylidene)amino] methanesulfonate;[(E)-(6-chloro-2,3-dimethyl-2,3-dihydrothiochromen-4-ylidene)amino] methanesulfonate;[(E)-(6-chloro-2,2-dimethyl-3H-thiochromen-4-ylidene)amino] 4-methylbenzenesulfonate;[(E)-(3,3-dimethyl-2H-benzo[f]thiochromen-1-ylidene)amino] methanesulfonate;[(E)-(2,3-dimethyl-2,3-dihydrobenzo[f]thiochromen-1-ylidene)amino] 4-methylbenzenesulfonate;[(E)-(3-methyl-2,3-dihydrobenzo[f]thiochromen-1-ylidene)amino] 4-methylbenzenesulfonate
• PubChem CID: 172964382
• Molecular Formula: C100H101BrCl2N6O18S12
• Molecular Weight: 2210.55 g/mol
• Exact Mass: 2206.24
• IUPAC Name: [(E)-(6-bromo-2-methyl-2,3-dihydrothiochromen-4-ylidene)amino] methanesulfonate;[(E)-(6-chloro-2,3-dimethyl-2,3-dihydrothiochromen-4-ylidene)amino] methanesulfonate;[(E)-(6-chloro-2,2-dimethyl-3H-thiochromen-4-ylidene)amino] 4-methylbenzenesulfonate;[(E)-(3,3-dimethyl-2H-benzo[f]thiochromen-1-ylidene)amino] methanesulfonate;[(E)-(2,3-dimethyl-2,3-dihydrobenzo[f]thiochromen-1-ylidene)amino] 4-methylbenzenesulfonate;[(E)-(3-methyl-2,3-dihydrobenzo[f]thiochromen-1-ylidene)amino] 4-methylbenzenesulfonate
• SMILES: CC1(C)C/C(=N\OS(C)(=O)=O)c2c(ccc3ccccc23)S1.CC1C/C(=N\OS(C)(=O)=O)c2cc(Br)ccc2S1.CC1Sc2ccc(Cl)cc2/C(=N/OS(C)(=O)=O)C1C.Cc1ccc(S(=O)(=O)O/N=C2/c3c(ccc4ccccc34)SC(C)C2C)cc1.Cc1ccc(S(=O)(=O)O/N=C2\CC(C)(C)Sc3ccc(Cl)cc32)cc1.Cc1ccc(S(=O)(=O)O/N=C2\CC(C)Sc3ccc4ccccc4c32)cc1
• InChI: InChI=1S/C22H21NO3S2.C21H19NO3S2.C18H18ClNO3S2.C16H17NO3S2.C12H14ClNO3S2.C11H12BrNO3S2/c1-14-8-11-18(12-9-14)28(24,25)26-23-22-15(2)16(3)27-20-13-10-17-6-4-5-7-19(17)21(20)22;1-14-7-10-17(11-8-14)27(23,24)25-22-19-13-15(2)26-20-12-9-16-5-3-4-6-18(16)21(19)20;1-12-4-7-14(8-5-12)25(21,22)23-20-16-11-18(2,3)24-17-9-6-13(19)10-15(16)17;1-16(2)10-13(17-20-22(3,18)19)15-12-7-5-4-6-11(12)8-9-14(15)21-16;1-7-8(2)18-11-5-4-9(13)6-10(11)12(7)14-17-19(3,15)16;1-7-5-10(13-16-18(2,14)15)9-6-8(12)3-4-11(9)17-7/h4-13,15-16H,1-3H3;3-12,15H,13H2,1-2H3;4-10H,11H2,1-3H3;4-9H,10H2,1-3H3;4-8H,1-3H3;3-4,6-7H,5H2,1-2H3/b23-22+;22-19+;20-16+;17-13+;14-12+;13-10+
• InChIKey: FECBZIYUGHKBSI-ISNSHDGTSA-N
• XLogP: 25.52
• TPSA: 334.38 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 15
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2210.55
LogP ≤ 5	25.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-(6-bromo-2-methyl-2,3-dihydrothiochromen-4-ylidene)amino] methanesulfonate;[(E)-(6-chloro-2,3-dimethyl-2,3-dihydrothiochromen-4-ylidene)amino] methanesulfonate;[(E)-(6-chloro-2,2-dimethyl-3H-thiochromen-4-ylidene)amino] 4-methylbenzenesulfonate;[(E)-(3,3-dimethyl-2H-benzo[f]thiochromen-1-ylidene)amino] methanesulfonate;[(E)-(2,3-dimethyl-2,3-dihydrobenzo[f]thiochromen-1-ylidene)amino] 4-methylbenzenesulfonate;[(E)-(3-methyl-2,3-dihydrobenzo[f]thiochromen-1-ylidene)amino] 4-methylbenzenesulfonate?

The IUPAC name of [(E)-(6-bromo-2-methyl-2,3-dihydrothiochromen-4-ylidene)amino] methanesulfonate;[(E)-(6-chloro-2,3-dimethyl-2,3-dihydrothiochromen-4-ylidene)amino] methanesulfonate;[(E)-(6-chloro-2,2-dimethyl-3H-thiochromen-4-ylidene)amino] 4-methylbenzenesulfonate;[(E)-(3,3-dimethyl-2H-benzo[f]thiochromen-1-ylidene)amino] methanesulfonate;[(E)-(2,3-dimethyl-2,3-dihydrobenzo[f]thiochromen-1-ylidene)amino] 4-methylbenzenesulfonate;[(E)-(3-methyl-2,3-dihydrobenzo[f]thiochromen-1-ylidene)amino] 4-methylbenzenesulfonate (CID 172964382) is [(E)-(6-bromo-2-methyl-2,3-dihydrothiochromen-4-ylidene)amino] methanesulfonate;[(E)-(6-chloro-2,3-dimethyl-2,3-dihydrothiochromen-4-ylidene)amino] methanesulfonate;[(E)-(6-chloro-2,2-dimethyl-3H-thiochromen-4-ylidene)amino] 4-methylbenzenesulfonate;[(E)-(3,3-dimethyl-2H-benzo[f]thiochromen-1-ylidene)amino] methanesulfonate;[(E)-(2,3-dimethyl-2,3-dihydrobenzo[f]thiochromen-1-ylidene)amino] 4-methylbenzenesulfonate;[(E)-(3-methyl-2,3-dihydrobenzo[f]thiochromen-1-ylidene)amino] 4-methylbenzenesulfonate.

What is the SMILES notation for [(E)-(6-bromo-2-methyl-2,3-dihydrothiochromen-4-ylidene)amino] methanesulfonate;[(E)-(6-chloro-2,3-dimethyl-2,3-dihydrothiochromen-4-ylidene)amino] methanesulfonate;[(E)-(6-chloro-2,2-dimethyl-3H-thiochromen-4-ylidene)amino] 4-methylbenzenesulfonate;[(E)-(3,3-dimethyl-2H-benzo[f]thiochromen-1-ylidene)amino] methanesulfonate;[(E)-(2,3-dimethyl-2,3-dihydrobenzo[f]thiochromen-1-ylidene)amino] 4-methylbenzenesulfonate;[(E)-(3-methyl-2,3-dihydrobenzo[f]thiochromen-1-ylidene)amino] 4-methylbenzenesulfonate?

The canonical SMILES for [(E)-(6-bromo-2-methyl-2,3-dihydrothiochromen-4-ylidene)amino] methanesulfonate;[(E)-(6-chloro-2,3-dimethyl-2,3-dihydrothiochromen-4-ylidene)amino] methanesulfonate;[(E)-(6-chloro-2,2-dimethyl-3H-thiochromen-4-ylidene)amino] 4-methylbenzenesulfonate;[(E)-(3,3-dimethyl-2H-benzo[f]thiochromen-1-ylidene)amino] methanesulfonate;[(E)-(2,3-dimethyl-2,3-dihydrobenzo[f]thiochromen-1-ylidene)amino] 4-methylbenzenesulfonate;[(E)-(3-methyl-2,3-dihydrobenzo[f]thiochromen-1-ylidene)amino] 4-methylbenzenesulfonate is CC1(C)C/C(=N\OS(C)(=O)=O)c2c(ccc3ccccc23)S1.CC1C/C(=N\OS(C)(=O)=O)c2cc(Br)ccc2S1.CC1Sc2ccc(Cl)cc2/C(=N/OS(C)(=O)=O)C1C.Cc1ccc(S(=O)(=O)O/N=C2/c3c(ccc4ccccc34)SC(C)C2C)cc1.Cc1ccc(S(=O)(=O)O/N=C2\CC(C)(C)Sc3ccc(Cl)cc32)cc1.Cc1ccc(S(=O)(=O)O/N=C2\CC(C)Sc3ccc4ccccc4c32)cc1.

What is the InChIKey of [(E)-(6-bromo-2-methyl-2,3-dihydrothiochromen-4-ylidene)amino] methanesulfonate;[(E)-(6-chloro-2,3-dimethyl-2,3-dihydrothiochromen-4-ylidene)amino] methanesulfonate;[(E)-(6-chloro-2,2-dimethyl-3H-thiochromen-4-ylidene)amino] 4-methylbenzenesulfonate;[(E)-(3,3-dimethyl-2H-benzo[f]thiochromen-1-ylidene)amino] methanesulfonate;[(E)-(2,3-dimethyl-2,3-dihydrobenzo[f]thiochromen-1-ylidene)amino] 4-methylbenzenesulfonate;[(E)-(3-methyl-2,3-dihydrobenzo[f]thiochromen-1-ylidene)amino] 4-methylbenzenesulfonate?

The InChIKey is FECBZIYUGHKBSI-ISNSHDGTSA-N. The full InChI is InChI=1S/C22H21NO3S2.C21H19NO3S2.C18H18ClNO3S2.C16H17NO3S2.C12H14ClNO3S2.C11H12BrNO3S2/c1-14-8-11-18(12-9-14)28(24,25)26-23-22-15(2)16(3)27-20-13-10-17-6-4-5-7-19(17)21(20)22;1-14-7-10-17(11-8-14)27(23,24)25-22-19-13-15(2)26-20-12-9-16-5-3-4-6-18(16)21(19)20;1-12-4-7-14(8-5-12)25(21,22)23-20-16-11-18(2,3)24-17-9-6-13(19)10-15(16)17;1-16(2)10-13(17-20-22(3,18)19)15-12-7-5-4-6-11(12)8-9-14(15)21-16;1-7-8(2)18-11-5-4-9(13)6-10(11)12(7)14-17-19(3,15)16;1-7-5-10(13-16-18(2,14)15)9-6-8(12)3-4-11(9)17-7/h4-13,15-16H,1-3H3;3-12,15H,13H2,1-2H3;4-10H,11H2,1-3H3;4-9H,10H2,1-3H3;4-8H,1-3H3;3-4,6-7H,5H2,1-2H3/b23-22+;22-19+;20-16+;17-13+;14-12+;13-10+.

What are the key properties of [(E)-(6-bromo-2-methyl-2,3-dihydrothiochromen-4-ylidene)amino] methanesulfonate;[(E)-(6-chloro-2,3-dimethyl-2,3-dihydrothiochromen-4-ylidene)amino] methanesulfonate;[(E)-(6-chloro-2,2-dimethyl-3H-thiochromen-4-ylidene)amino] 4-methylbenzenesulfonate;[(E)-(3,3-dimethyl-2H-benzo[f]thiochromen-1-ylidene)amino] methanesulfonate;[(E)-(2,3-dimethyl-2,3-dihydrobenzo[f]thiochromen-1-ylidene)amino] 4-methylbenzenesulfonate;[(E)-(3-methyl-2,3-dihydrobenzo[f]thiochromen-1-ylidene)amino] 4-methylbenzenesulfonate?

[(E)-(6-bromo-2-methyl-2,3-dihydrothiochromen-4-ylidene)amino] methanesulfonate;[(E)-(6-chloro-2,3-dimethyl-2,3-dihydrothiochromen-4-ylidene)amino] methanesulfonate;[(E)-(6-chloro-2,2-dimethyl-3H-thiochromen-4-ylidene)amino] 4-methylbenzenesulfonate;[(E)-(3,3-dimethyl-2H-benzo[f]thiochromen-1-ylidene)amino] methanesulfonate;[(E)-(2,3-dimethyl-2,3-dihydrobenzo[f]thiochromen-1-ylidene)amino] 4-methylbenzenesulfonate;[(E)-(3-methyl-2,3-dihydrobenzo[f]thiochromen-1-ylidene)amino] 4-methylbenzenesulfonate has a molecular weight of 2210.55 g/mol, XLogP of 25.52, 15 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-(6-bromo-2-methyl-2,3-dihydrothiochromen-4-ylidene)amino] methanesulfonate;[(E)-(6-chloro-2,3-dimethyl-2,3-dihydrothiochromen-4-ylidene)amino] methanesulfonate;[(E)-(6-chloro-2,2-dimethyl-3H-thiochromen-4-ylidene)amino] 4-methylbenzenesulfonate;[(E)-(3,3-dimethyl-2H-benzo[f]thiochromen-1-ylidene)amino] methanesulfonate;[(E)-(2,3-dimethyl-2,3-dihydrobenzo[f]thiochromen-1-ylidene)amino] 4-methylbenzenesulfonate;[(E)-(3-methyl-2,3-dihydrobenzo[f]thiochromen-1-ylidene)amino] 4-methylbenzenesulfonate is sourced from PubChem (CID 172964382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).