4-amino-2-iodo-6-[3-methyl-4-(oxiran-2-ylmethoxy)phenyl]-3-(oxiran-2-ylmethoxy)benzenethiol

C19H20INO4S — CID 129210392

IUPAC4-amino-2-iodo-6-[3-methyl-4-(oxiran-2-ylmethoxy)phenyl]-3-(oxiran-2-ylmethoxy)benzenethiol
SMILESCc1cc(-c2cc(N)c(OCC3CO3)c(I)c2S)ccc1OCC1CO1
InChIInChI=1S/C19H20INO4S/c1-10-4-11(2-3-16(10)24-8-12-6-22-12)14-5-15(21)18(17(20)19(14)26)25-9-13-7-23-13/h2-5,12-13,26H,6-9,21H2,1H3
InChIKeyVTKVGPRHWGYQTG-UHFFFAOYSA-N
MW485.34 g/mol
LogP3.69
Rot. Bonds7

About 4-amino-2-iodo-6-[3-methyl-4-(oxiran-2-ylmethoxy)phenyl]-3-(oxiran-2-ylmethoxy)benzenethiol

4-amino-2-iodo-6-[3-methyl-4-(oxiran-2-ylmethoxy)phenyl]-3-(oxiran-2-ylmethoxy)benzenethiol (PubChem CID 129210392) has the molecular formula C19H20INO4S and a molecular weight of 485.34 g/mol. Its IUPAC name is 4-amino-2-iodo-6-[3-methyl-4-(oxiran-2-ylmethoxy)phenyl]-3-(oxiran-2-ylmethoxy)benzenethiol.

Molecular Properties

Compound Name4-amino-2-iodo-6-[3-methyl-4-(oxiran-2-ylmethoxy)phenyl]-3-(oxiran-2-ylmethoxy)benzenethiol
PubChem CID129210392
Molecular FormulaC19H20INO4S
Molecular Weight485.34 g/mol
Exact Mass485.02
IUPAC Name4-amino-2-iodo-6-[3-methyl-4-(oxiran-2-ylmethoxy)phenyl]-3-(oxiran-2-ylmethoxy)benzenethiol
SMILESCc1cc(-c2cc(N)c(OCC3CO3)c(I)c2S)ccc1OCC1CO1
InChIInChI=1S/C19H20INO4S/c1-10-4-11(2-3-16(10)24-8-12-6-22-12)14-5-15(21)18(17(20)19(14)26)25-9-13-7-23-13/h2-5,12-13,26H,6-9,21H2,1H3
InChIKeyVTKVGPRHWGYQTG-UHFFFAOYSA-N
XLogP3.69
TPSA69.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.34
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[[2,6-dimethyl-4-[3-methyl-4-(oxiran-2-ylmethoxy)phenyl]phenoxy]methyl]oxirane
CID 142851433
2-[[4-methyl-2-(3-methylphenyl)phenoxy]methyl]oxirane
CID 168860448
2-[[2-methyl-4-[3,3,5-trimethyl-4-(oxiran-2-ylmethoxy)cyclohexa-1,4-dien-1-yl]phenoxy]methyl]oxirane
CID 22996808
2-[[2-methyl-4-[[10-[[3-methyl-4-(oxiran-2-ylmethoxy)phenyl]methyl]anthracen-9-yl]methyl]phenoxy]methyl]oxirane
CID 157341670
2-[[2-methyl-4-[2-(oxiran-2-ylmethoxy)ethyl]phenoxy]methyl]oxirane
CID 170966113
2-[[4-[4-(cyclopropylmethoxy)-3,5-dimethylphenyl]-2,6-dimethylphenoxy]methyl]oxirane
CID 87199464
(2R)-2-[(2,6-dimethylphenoxy)methyl]oxirane
CID 7127515
2-[[2-methyl-4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane
CID 59027775
bis(2-[(2-methylphenoxy)methyl]oxirane);propane
CID 91036467
2-[(2,4,5-trifluoro-6-iodo-3-methylphenoxy)methyl]oxirane
CID 88635335
2-[[2-methyl-4-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexyl]phenoxy]methyl]oxirane
CID 23143354
2-[4-[6-carboxy-2-methyl-3-(oxiran-2-ylmethoxy)phenyl]-3-methylphenyl]-3-methyl-4-(oxiran-2-ylmethoxy)benzoic acid
CID 151526658

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-iodo-6-[3-methyl-4-(oxiran-2-ylmethoxy)phenyl]-3-(oxiran-2-ylmethoxy)benzenethiol?
The IUPAC name of 4-amino-2-iodo-6-[3-methyl-4-(oxiran-2-ylmethoxy)phenyl]-3-(oxiran-2-ylmethoxy)benzenethiol (CID 129210392) is 4-amino-2-iodo-6-[3-methyl-4-(oxiran-2-ylmethoxy)phenyl]-3-(oxiran-2-ylmethoxy)benzenethiol.
What is the SMILES notation for 4-amino-2-iodo-6-[3-methyl-4-(oxiran-2-ylmethoxy)phenyl]-3-(oxiran-2-ylmethoxy)benzenethiol?
The canonical SMILES for 4-amino-2-iodo-6-[3-methyl-4-(oxiran-2-ylmethoxy)phenyl]-3-(oxiran-2-ylmethoxy)benzenethiol is Cc1cc(-c2cc(N)c(OCC3CO3)c(I)c2S)ccc1OCC1CO1.
What is the InChIKey of 4-amino-2-iodo-6-[3-methyl-4-(oxiran-2-ylmethoxy)phenyl]-3-(oxiran-2-ylmethoxy)benzenethiol?
The InChIKey is VTKVGPRHWGYQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20INO4S/c1-10-4-11(2-3-16(10)24-8-12-6-22-12)14-5-15(21)18(17(20)19(14)26)25-9-13-7-23-13/h2-5,12-13,26H,6-9,21H2,1H3.
What are the key properties of 4-amino-2-iodo-6-[3-methyl-4-(oxiran-2-ylmethoxy)phenyl]-3-(oxiran-2-ylmethoxy)benzenethiol?
4-amino-2-iodo-6-[3-methyl-4-(oxiran-2-ylmethoxy)phenyl]-3-(oxiran-2-ylmethoxy)benzenethiol has a molecular weight of 485.34 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-iodo-6-[3-methyl-4-(oxiran-2-ylmethoxy)phenyl]-3-(oxiran-2-ylmethoxy)benzenethiol is sourced from PubChem (CID 129210392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).