[(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-methyl-2,3-dihydrothiochromen-4-ylidene)amino] methanesulfonate;[(E)-(2,6-dimethyl-2,3-dihydrothiochromen-4-ylidene)amino] 4-methylbenzenesulfonate;[(E)-[6-(hydroxymethyl)-2-methyl-2,3-dihydrothiochromen-4-ylidene]amino] methanesulfonate;[(E)-(2-methyl-2,3-dihydrothiochromen-4-ylidene)amino] methanesulfonate

C75H85BrCl2N6O19S12 — CID 172946953

IUPAC[(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-methyl-2,3-dihydrothiochromen-4-ylidene)amino] methanesulfonate;[(E)-(2,6-dimethyl-2,3-dihydrothiochromen-4-ylidene)amino] 4-methylbenzenesulfonate;[(E)-[6-(hydroxymethyl)-2-methyl-2,3-dihydrothiochromen-4-ylidene]amino] methanesulfonate;[(E)-(2-methyl-2,3-dihydrothiochromen-4-ylidene)amino] methanesulfonate
SMILESCC1C/C(=N\OS(C)(=O)=O)c2cc(Br)ccc2S1.CC1C/C(=N\OS(C)(=O)=O)c2cc(CO)ccc2S1.CC1C/C(=N\OS(C)(=O)=O)c2cc(Cl)ccc2S1.CC1C/C(=N\OS(C)(=O)=O)c2ccccc2S1.CC1Sc2ccc(Cl)cc2/C(=N/OS(C)(=O)=O)C1C.Cc1ccc(S(=O)(=O)O/N=C2\CC(C)Sc3ccc(C)cc32)cc1
InChIInChI=1S/C18H19NO3S2.C12H14ClNO3S2.C12H15NO4S2.C11H12BrNO3S2.C11H12ClNO3S2.C11H13NO3S2/c1-12-4-7-15(8-5-12)24(20,21)22-19-17-11-14(3)23-18-9-6-13(2)10-16(17)18;1-7-8(2)18-11-5-4-9(13)6-10(11)12(7)14-17-19(3,15)16;1-8-5-11(13-17-19(2,15)16)10-6-9(7-14)3-4-12(10)18-8;2*1-7-5-10(13-16-18(2,14)15)9-6-8(12)3-4-11(9)17-7;1-8-7-10(12-15-17(2,13)14)9-5-3-4-6-11(9)16-8/h4-10,14H,11H2,1-3H3;4-8H,1-3H3;3-4,6,8,14H,5,7H2,1-2H3;2*3-4,6-7H,5H2,1-2H3;3-6,8H,7H2,1-2H3/b19-17+;14-12+;13-11+;2*13-10+;12-10+
InChIKeyKUFUJUVPNCCHLD-YIRAWDPPSA-N
MW1910.14 g/mol
LogP17.36
Rot. Bonds14

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-methyl-2,3-dihydrothiochromen-4-ylidene)amino] methanesulfonate;[(E)-(2,6-dimethyl-2,3-dihydrothiochromen-4-ylidene)amino] 4-methylbenzenesulfonate;[(E)-[6-(hydroxymethyl)-2-methyl-2,3-dihydrothiochromen-4-ylidene]amino] methanesulfonate;[(E)-(2-methyl-2,3-dihydrothiochromen-4-ylidene)amino] methanesulfonate

[(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-methyl-2,3-dihydrothiochromen-4-ylidene)amino] methanesulfonate;[(E)-(2,6-dimethyl-2,3-dihydrothiochromen-4-ylidene)amino] 4-methylbenzenesulfonate;[(E)-[6-(hydroxymethyl)-2-methyl-2,3-dihydrothiochromen-4-ylidene]amino] methanesulfonate;[(E)-(2-methyl-2,3-dihydrothiochromen-4-ylidene)amino] methanesulfonate (PubChem CID 172946953) has the molecular formula C75H85BrCl2N6O19S12 and a molecular weight of 1910.14 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-methyl-2,3-dihydrothiochromen-4-ylidene)amino] methanesulfonate;[(E)-(2,6-dimethyl-2,3-dihydrothiochromen-4-ylidene)amino] 4-methylbenzenesulfonate;[(E)-[6-(hydroxymethyl)-2-methyl-2,3-dihydrothiochromen-4-ylidene]amino] methanesulfonate;[(E)-(2-methyl-2,3-dihydrothiochromen-4-ylidene)amino] methanesulfonate.

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-methyl-2,3-dihydrothiochromen-4-ylidene)amino] methanesulfonate;[(E)-(2,6-dimethyl-2,3-dihydrothiochromen-4-ylidene)amino] 4-methylbenzenesulfonate;[(E)-[6-(hydroxymethyl)-2-methyl-2,3-dihydrothiochromen-4-ylidene]amino] methanesulfonate;[(E)-(2-methyl-2,3-dihydrothiochromen-4-ylidene)amino] methanesulfonate
PubChem CID172946953
Molecular FormulaC75H85BrCl2N6O19S12
Molecular Weight1910.14 g/mol
Exact Mass1906.11
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-methyl-2,3-dihydrothiochromen-4-ylidene)amino] methanesulfonate;[(E)-(2,6-dimethyl-2,3-dihydrothiochromen-4-ylidene)amino] 4-methylbenzenesulfonate;[(E)-[6-(hydroxymethyl)-2-methyl-2,3-dihydrothiochromen-4-ylidene]amino] methanesulfonate;[(E)-(2-methyl-2,3-dihydrothiochromen-4-ylidene)amino] methanesulfonate
SMILESCC1C/C(=N\OS(C)(=O)=O)c2cc(Br)ccc2S1.CC1C/C(=N\OS(C)(=O)=O)c2cc(CO)ccc2S1.CC1C/C(=N\OS(C)(=O)=O)c2cc(Cl)ccc2S1.CC1C/C(=N\OS(C)(=O)=O)c2ccccc2S1.CC1Sc2ccc(Cl)cc2/C(=N/OS(C)(=O)=O)C1C.Cc1ccc(S(=O)(=O)O/N=C2\CC(C)Sc3ccc(C)cc32)cc1
InChIInChI=1S/C18H19NO3S2.C12H14ClNO3S2.C12H15NO4S2.C11H12BrNO3S2.C11H12ClNO3S2.C11H13NO3S2/c1-12-4-7-15(8-5-12)24(20,21)22-19-17-11-14(3)23-18-9-6-13(2)10-16(17)18;1-7-8(2)18-11-5-4-9(13)6-10(11)12(7)14-17-19(3,15)16;1-8-5-11(13-17-19(2,15)16)10-6-9(7-14)3-4-12(10)18-8;2*1-7-5-10(13-16-18(2,14)15)9-6-8(12)3-4-11(9)17-7;1-8-7-10(12-15-17(2,13)14)9-5-3-4-6-11(9)16-8/h4-10,14H,11H2,1-3H3;4-8H,1-3H3;3-4,6,8,14H,5,7H2,1-2H3;2*3-4,6-7H,5H2,1-2H3;3-6,8H,7H2,1-2H3/b19-17+;14-12+;13-11+;2*13-10+;12-10+
InChIKeyKUFUJUVPNCCHLD-YIRAWDPPSA-N
XLogP17.36
TPSA354.61 Ų
H-Bond Donors1
H-Bond Acceptors31
Rotatable Bonds14
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001910.14
LogP ≤ 517.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze [(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-methyl-2,3-dihydrothiochromen-4-ylidene)amino] methanesulfonate;[(E)-(2,6-dimethyl-2,3-dihydrothiochromen-4-ylidene)amino] 4-methylbenzenesulfonate;[(E)-[6-(hydroxymethyl)-2-methyl-2,3-dihydrothiochromen-4-ylidene]amino] methanesulfonate;[(E)-(2-methyl-2,3-dihydrothiochromen-4-ylidene)amino] methanesulfonate with MolForge

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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-methyl-2,3-dihydrothiochromen-4-ylidene)amino] methanesulfonate;[(E)-(2,6-dimethyl-2,3-dihydrothiochromen-4-ylidene)amino] 4-methylbenzenesulfonate;[(E)-[6-(hydroxymethyl)-2-methyl-2,3-dihydrothiochromen-4-ylidene]amino] methanesulfonate;[(E)-(2-methyl-2,3-dihydrothiochromen-4-ylidene)amino] methanesulfonate?
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-methyl-2,3-dihydrothiochromen-4-ylidene)amino] methanesulfonate;[(E)-(2,6-dimethyl-2,3-dihydrothiochromen-4-ylidene)amino] 4-methylbenzenesulfonate;[(E)-[6-(hydroxymethyl)-2-methyl-2,3-dihydrothiochromen-4-ylidene]amino] methanesulfonate;[(E)-(2-methyl-2,3-dihydrothiochromen-4-ylidene)amino] methanesulfonate (CID 172946953) 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-methyl-2,3-dihydrothiochromen-4-ylidene)amino] methanesulfonate;[(E)-(2,6-dimethyl-2,3-dihydrothiochromen-4-ylidene)amino] 4-methylbenzenesulfonate;[(E)-[6-(hydroxymethyl)-2-methyl-2,3-dihydrothiochromen-4-ylidene]amino] methanesulfonate;[(E)-(2-methyl-2,3-dihydrothiochromen-4-ylidene)amino] methanesulfonate.
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-methyl-2,3-dihydrothiochromen-4-ylidene)amino] methanesulfonate;[(E)-(2,6-dimethyl-2,3-dihydrothiochromen-4-ylidene)amino] 4-methylbenzenesulfonate;[(E)-[6-(hydroxymethyl)-2-methyl-2,3-dihydrothiochromen-4-ylidene]amino] methanesulfonate;[(E)-(2-methyl-2,3-dihydrothiochromen-4-ylidene)amino] methanesulfonate?
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-methyl-2,3-dihydrothiochromen-4-ylidene)amino] methanesulfonate;[(E)-(2,6-dimethyl-2,3-dihydrothiochromen-4-ylidene)amino] 4-methylbenzenesulfonate;[(E)-[6-(hydroxymethyl)-2-methyl-2,3-dihydrothiochromen-4-ylidene]amino] methanesulfonate;[(E)-(2-methyl-2,3-dihydrothiochromen-4-ylidene)amino] methanesulfonate is CC1C/C(=N\OS(C)(=O)=O)c2cc(Br)ccc2S1.CC1C/C(=N\OS(C)(=O)=O)c2cc(CO)ccc2S1.CC1C/C(=N\OS(C)(=O)=O)c2cc(Cl)ccc2S1.CC1C/C(=N\OS(C)(=O)=O)c2ccccc2S1.CC1Sc2ccc(Cl)cc2/C(=N/OS(C)(=O)=O)C1C.Cc1ccc(S(=O)(=O)O/N=C2\CC(C)Sc3ccc(C)cc32)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-methyl-2,3-dihydrothiochromen-4-ylidene)amino] methanesulfonate;[(E)-(2,6-dimethyl-2,3-dihydrothiochromen-4-ylidene)amino] 4-methylbenzenesulfonate;[(E)-[6-(hydroxymethyl)-2-methyl-2,3-dihydrothiochromen-4-ylidene]amino] methanesulfonate;[(E)-(2-methyl-2,3-dihydrothiochromen-4-ylidene)amino] methanesulfonate?
The InChIKey is KUFUJUVPNCCHLD-YIRAWDPPSA-N. The full InChI is InChI=1S/C18H19NO3S2.C12H14ClNO3S2.C12H15NO4S2.C11H12BrNO3S2.C11H12ClNO3S2.C11H13NO3S2/c1-12-4-7-15(8-5-12)24(20,21)22-19-17-11-14(3)23-18-9-6-13(2)10-16(17)18;1-7-8(2)18-11-5-4-9(13)6-10(11)12(7)14-17-19(3,15)16;1-8-5-11(13-17-19(2,15)16)10-6-9(7-14)3-4-12(10)18-8;2*1-7-5-10(13-16-18(2,14)15)9-6-8(12)3-4-11(9)17-7;1-8-7-10(12-15-17(2,13)14)9-5-3-4-6-11(9)16-8/h4-10,14H,11H2,1-3H3;4-8H,1-3H3;3-4,6,8,14H,5,7H2,1-2H3;2*3-4,6-7H,5H2,1-2H3;3-6,8H,7H2,1-2H3/b19-17+;14-12+;13-11+;2*13-10+;12-10+.
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-methyl-2,3-dihydrothiochromen-4-ylidene)amino] methanesulfonate;[(E)-(2,6-dimethyl-2,3-dihydrothiochromen-4-ylidene)amino] 4-methylbenzenesulfonate;[(E)-[6-(hydroxymethyl)-2-methyl-2,3-dihydrothiochromen-4-ylidene]amino] methanesulfonate;[(E)-(2-methyl-2,3-dihydrothiochromen-4-ylidene)amino] methanesulfonate?
[(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-methyl-2,3-dihydrothiochromen-4-ylidene)amino] methanesulfonate;[(E)-(2,6-dimethyl-2,3-dihydrothiochromen-4-ylidene)amino] 4-methylbenzenesulfonate;[(E)-[6-(hydroxymethyl)-2-methyl-2,3-dihydrothiochromen-4-ylidene]amino] methanesulfonate;[(E)-(2-methyl-2,3-dihydrothiochromen-4-ylidene)amino] methanesulfonate has a molecular weight of 1910.14 g/mol, XLogP of 17.36, 14 rotatable bonds, 1 hydrogen bond donors, and 31 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-methyl-2,3-dihydrothiochromen-4-ylidene)amino] methanesulfonate;[(E)-(2,6-dimethyl-2,3-dihydrothiochromen-4-ylidene)amino] 4-methylbenzenesulfonate;[(E)-[6-(hydroxymethyl)-2-methyl-2,3-dihydrothiochromen-4-ylidene]amino] methanesulfonate;[(E)-(2-methyl-2,3-dihydrothiochromen-4-ylidene)amino] methanesulfonate is sourced from PubChem (CID 172946953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).