[[6,7-bis(ethenyl)-2-methyl-2,3-dihydrothiochromen-4-ylidene]amino] 4-methylbenzenesulfonate

C21H21NO3S2 — CID 145362674

IUPAC[[6,7-bis(ethenyl)-2-methyl-2,3-dihydrothiochromen-4-ylidene]amino] 4-methylbenzenesulfonate
SMILESC=Cc1cc2c(cc1C=C)C(=NOS(=O)(=O)c1ccc(C)cc1)CC(C)S2
InChIInChI=1S/C21H21NO3S2/c1-5-16-12-19-20(11-15(4)26-21(19)13-17(16)6-2)22-25-27(23,24)18-9-7-14(3)8-10-18/h5-10,12-13,15H,1-2,11H2,3-4H3
InChIKeyXOPTVRDEOXFBMX-UHFFFAOYSA-N
MW399.54 g/mol
LogP5.27
Rot. Bonds5

About [[6,7-bis(ethenyl)-2-methyl-2,3-dihydrothiochromen-4-ylidene]amino] 4-methylbenzenesulfonate

[[6,7-bis(ethenyl)-2-methyl-2,3-dihydrothiochromen-4-ylidene]amino] 4-methylbenzenesulfonate (PubChem CID 145362674) has the molecular formula C21H21NO3S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is [[6,7-bis(ethenyl)-2-methyl-2,3-dihydrothiochromen-4-ylidene]amino] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[[6,7-bis(ethenyl)-2-methyl-2,3-dihydrothiochromen-4-ylidene]amino] 4-methylbenzenesulfonate
PubChem CID145362674
Molecular FormulaC21H21NO3S2
Molecular Weight399.54 g/mol
Exact Mass399.10
IUPAC Name[[6,7-bis(ethenyl)-2-methyl-2,3-dihydrothiochromen-4-ylidene]amino] 4-methylbenzenesulfonate
SMILESC=Cc1cc2c(cc1C=C)C(=NOS(=O)(=O)c1ccc(C)cc1)CC(C)S2
InChIInChI=1S/C21H21NO3S2/c1-5-16-12-19-20(11-15(4)26-21(19)13-17(16)6-2)22-25-27(23,24)18-9-7-14(3)8-10-18/h5-10,12-13,15H,1-2,11H2,3-4H3
InChIKeyXOPTVRDEOXFBMX-UHFFFAOYSA-N
XLogP5.27
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.54
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(E)-(4-ethenyl-2,3-dihydroinden-1-ylidene)amino] 4-methylbenzenesulfonate
CID 87357979
[(E)-[6-(hydroxymethyl)-2-methyl-2,3-dihydrothiochromen-4-ylidene]amino] methanesulfonate
CID 87945288
(4-methylphenyl) N-(4-ethenylphenyl)sulfonyloxyethanimidothioate
CID 123648959
[(5-methoxy-2-methylcyclohexa-2,4-dien-1-ylidene)amino] 4-methylbenzenesulfonate
CID 173099652
2-prop-2-enoxypropyl 4-methylbenzenesulfonate
CID 130148646
[(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
[(Z)-(3-methylcyclopent-2-en-1-ylidene)amino] 4-methylbenzenesulfonate
CID 101195011
CID 87702131
CID 87702131
(3-chloro-4-ethenylphenyl)methyl 4-methylbenzenesulfonate
CID 118407559
(4-methylphenyl)sulfonyl sulfate
CID 23103740
[[4-(benzenesulfonyloxyimino)cyclohexa-2,5-dien-1-ylidene]amino] 4-methylbenzenesulfonate
CID 5229184
[(10-oxophenanthren-9-ylidene)amino] 4-methylbenzenesulfonate
CID 73219413

Frequently Asked Questions

What is the IUPAC name of [[6,7-bis(ethenyl)-2-methyl-2,3-dihydrothiochromen-4-ylidene]amino] 4-methylbenzenesulfonate?
The IUPAC name of [[6,7-bis(ethenyl)-2-methyl-2,3-dihydrothiochromen-4-ylidene]amino] 4-methylbenzenesulfonate (CID 145362674) is [[6,7-bis(ethenyl)-2-methyl-2,3-dihydrothiochromen-4-ylidene]amino] 4-methylbenzenesulfonate.
What is the SMILES notation for [[6,7-bis(ethenyl)-2-methyl-2,3-dihydrothiochromen-4-ylidene]amino] 4-methylbenzenesulfonate?
The canonical SMILES for [[6,7-bis(ethenyl)-2-methyl-2,3-dihydrothiochromen-4-ylidene]amino] 4-methylbenzenesulfonate is C=Cc1cc2c(cc1C=C)C(=NOS(=O)(=O)c1ccc(C)cc1)CC(C)S2.
What is the InChIKey of [[6,7-bis(ethenyl)-2-methyl-2,3-dihydrothiochromen-4-ylidene]amino] 4-methylbenzenesulfonate?
The InChIKey is XOPTVRDEOXFBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3S2/c1-5-16-12-19-20(11-15(4)26-21(19)13-17(16)6-2)22-25-27(23,24)18-9-7-14(3)8-10-18/h5-10,12-13,15H,1-2,11H2,3-4H3.
What are the key properties of [[6,7-bis(ethenyl)-2-methyl-2,3-dihydrothiochromen-4-ylidene]amino] 4-methylbenzenesulfonate?
[[6,7-bis(ethenyl)-2-methyl-2,3-dihydrothiochromen-4-ylidene]amino] 4-methylbenzenesulfonate has a molecular weight of 399.54 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[6,7-bis(ethenyl)-2-methyl-2,3-dihydrothiochromen-4-ylidene]amino] 4-methylbenzenesulfonate is sourced from PubChem (CID 145362674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).