2-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyliminomethyl]-6-ethoxyphenol

C16H18BrNO2S2 — CID 135818032

IUPAC2-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyliminomethyl]-6-ethoxyphenol
SMILESCCOc1cccc(/C=N/CCSCc2ccc(Br)s2)c1O
InChIInChI=1S/C16H18BrNO2S2/c1-2-20-14-5-3-4-12(16(14)19)10-18-8-9-21-11-13-6-7-15(17)22-13/h3-7,10,19H,2,8-9,11H2,1H3/b18-10+
InChIKeySTMBREYVTQUHKT-VCHYOVAHSA-N
MW400.36 g/mol
LogP4.97
Rot. Bonds8

About 2-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyliminomethyl]-6-ethoxyphenol

2-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyliminomethyl]-6-ethoxyphenol (PubChem CID 135818032) has the molecular formula C16H18BrNO2S2 and a molecular weight of 400.36 g/mol. Its IUPAC name is 2-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyliminomethyl]-6-ethoxyphenol.

Molecular Properties

Compound Name2-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyliminomethyl]-6-ethoxyphenol
PubChem CID135818032
Molecular FormulaC16H18BrNO2S2
Molecular Weight400.36 g/mol
Exact Mass399.00
IUPAC Name2-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyliminomethyl]-6-ethoxyphenol
SMILESCCOc1cccc(/C=N/CCSCc2ccc(Br)s2)c1O
InChIInChI=1S/C16H18BrNO2S2/c1-2-20-14-5-3-4-12(16(14)19)10-18-8-9-21-11-13-6-7-15(17)22-13/h3-7,10,19H,2,8-9,11H2,1H3/b18-10+
InChIKeySTMBREYVTQUHKT-VCHYOVAHSA-N
XLogP4.97
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-6-[2-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol
CID 135487695
2-ethoxy-6-[(E)-2-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]oxyethoxyiminomethyl]phenol
CID 139177834
3,5-dibromo-4-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]phenol
CID 3465274
gallium 2-ethoxy-6-[[3-[2-[[3-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2,2-dimethylpropyl]amino]ethylamino]-2,2-dimethylpropyl]iminomethyl]phenol
CID 135437988
2-ethoxy-6-(phenyliminomethyl)phenol
CID 135657442
2-[(2,6-dimethylphenyl)iminomethyl]-6-ethoxyphenol
CID 135657455
5-(5-bromothiophen-2-yl)-N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 1128622
2-ethoxy-6-[(phenylhydrazinylidene)methyl]phenol
CID 169381520
2-ethoxy-6-[(4-iodophenyl)iminomethyl]phenol
CID 135595177
benzyl N'-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 168610989
2-[4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]butyliminomethyl]-6-methoxyphenol
CID 609617
4-bromo-N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]benzamide
CID 1356754

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyliminomethyl]-6-ethoxyphenol?
The IUPAC name of 2-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyliminomethyl]-6-ethoxyphenol (CID 135818032) is 2-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyliminomethyl]-6-ethoxyphenol.
What is the SMILES notation for 2-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyliminomethyl]-6-ethoxyphenol?
The canonical SMILES for 2-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyliminomethyl]-6-ethoxyphenol is CCOc1cccc(/C=N/CCSCc2ccc(Br)s2)c1O.
What is the InChIKey of 2-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyliminomethyl]-6-ethoxyphenol?
The InChIKey is STMBREYVTQUHKT-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H18BrNO2S2/c1-2-20-14-5-3-4-12(16(14)19)10-18-8-9-21-11-13-6-7-15(17)22-13/h3-7,10,19H,2,8-9,11H2,1H3/b18-10+.
What are the key properties of 2-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyliminomethyl]-6-ethoxyphenol?
2-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyliminomethyl]-6-ethoxyphenol has a molecular weight of 400.36 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyliminomethyl]-6-ethoxyphenol is sourced from PubChem (CID 135818032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).