2,4-dibromo-6-[(2-methylsulfanylethylamino)methyl]phenol

C10H13Br2NOS — CID 115904465

IUPAC2,4-dibromo-6-[(2-methylsulfanylethylamino)methyl]phenol
SMILESCSCCNCc1cc(Br)cc(Br)c1O
InChIInChI=1S/C10H13Br2NOS/c1-15-3-2-13-6-7-4-8(11)5-9(12)10(7)14/h4-5,13-14H,2-3,6H2,1H3
InChIKeyHKIASUBMXBIZLV-UHFFFAOYSA-N
MW355.10 g/mol
LogP3.37
Rot. Bonds5

About 2,4-dibromo-6-[(2-methylsulfanylethylamino)methyl]phenol

2,4-dibromo-6-[(2-methylsulfanylethylamino)methyl]phenol (PubChem CID 115904465) has the molecular formula C10H13Br2NOS and a molecular weight of 355.10 g/mol. Its IUPAC name is 2,4-dibromo-6-[(2-methylsulfanylethylamino)methyl]phenol.

Molecular Properties

Compound Name2,4-dibromo-6-[(2-methylsulfanylethylamino)methyl]phenol
PubChem CID115904465
Molecular FormulaC10H13Br2NOS
Molecular Weight355.10 g/mol
Exact Mass352.91
IUPAC Name2,4-dibromo-6-[(2-methylsulfanylethylamino)methyl]phenol
SMILESCSCCNCc1cc(Br)cc(Br)c1O
InChIInChI=1S/C10H13Br2NOS/c1-15-3-2-13-6-7-4-8(11)5-9(12)10(7)14/h4-5,13-14H,2-3,6H2,1H3
InChIKeyHKIASUBMXBIZLV-UHFFFAOYSA-N
XLogP3.37
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.10
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2-methylsulfanylethanamine
CID 60658348
3-[(3,5-dibromo-2-hydroxyphenyl)methylamino]propanamide
CID 104586806
2-bromo-6-[[3-[(3-bromo-2-hydroxy-5-methylphenyl)methylamino]propylamino]methyl]-4-methylphenol
CID 135362270
2,6-dibromo-4-[(3-methylsulfanylpropylamino)methyl]phenol
CID 107740808
N-[(4-bromo-2-chlorophenyl)methyl]-2-methylsulfanylethanamine
CID 115651408
2,4-dibromo-6-[(cyclohexylmethylamino)methyl]phenol;hydrochloride
CID 71365544
N-[(2-bromo-5-methoxyphenyl)methyl]-2-methylsulfanylethanamine
CID 65324178
2-methyl-6-[(2-methylsulfanylethylamino)methyl]phenol
CID 112553913
4-methyl-2-[(2-methylsulfanylethylamino)methyl]phenol
CID 63983272
N-[(3,4-dibromophenyl)methyl]-2-methylsulfanylethanamine
CID 115692957
2-ethoxy-6-[(2-methylsulfanylethylamino)methyl]phenol
CID 62732395
4-bromo-2-(ethylaminomethyl)-6-methylphenol
CID 112553820

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-6-[(2-methylsulfanylethylamino)methyl]phenol?
The IUPAC name of 2,4-dibromo-6-[(2-methylsulfanylethylamino)methyl]phenol (CID 115904465) is 2,4-dibromo-6-[(2-methylsulfanylethylamino)methyl]phenol.
What is the SMILES notation for 2,4-dibromo-6-[(2-methylsulfanylethylamino)methyl]phenol?
The canonical SMILES for 2,4-dibromo-6-[(2-methylsulfanylethylamino)methyl]phenol is CSCCNCc1cc(Br)cc(Br)c1O.
What is the InChIKey of 2,4-dibromo-6-[(2-methylsulfanylethylamino)methyl]phenol?
The InChIKey is HKIASUBMXBIZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Br2NOS/c1-15-3-2-13-6-7-4-8(11)5-9(12)10(7)14/h4-5,13-14H,2-3,6H2,1H3.
What are the key properties of 2,4-dibromo-6-[(2-methylsulfanylethylamino)methyl]phenol?
2,4-dibromo-6-[(2-methylsulfanylethylamino)methyl]phenol has a molecular weight of 355.10 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-6-[(2-methylsulfanylethylamino)methyl]phenol is sourced from PubChem (CID 115904465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).