5-bromo-2-(phenylmethoxymethylsulfanyl)aniline

C14H14BrNOS — CID 102939764

IUPAC5-bromo-2-(phenylmethoxymethylsulfanyl)aniline
SMILESNc1cc(Br)ccc1SCOCc1ccccc1
InChIInChI=1S/C14H14BrNOS/c15-12-6-7-14(13(16)8-12)18-10-17-9-11-4-2-1-3-5-11/h1-8H,9-10,16H2
InChIKeyUSUZWTPVPSUXSF-UHFFFAOYSA-N
MW324.24 g/mol
LogP4.30
Rot. Bonds5

About 5-bromo-2-(phenylmethoxymethylsulfanyl)aniline

5-bromo-2-(phenylmethoxymethylsulfanyl)aniline (PubChem CID 102939764) has the molecular formula C14H14BrNOS and a molecular weight of 324.24 g/mol. Its IUPAC name is 5-bromo-2-(phenylmethoxymethylsulfanyl)aniline.

Molecular Properties

Compound Name5-bromo-2-(phenylmethoxymethylsulfanyl)aniline
PubChem CID102939764
Molecular FormulaC14H14BrNOS
Molecular Weight324.24 g/mol
Exact Mass323.00
IUPAC Name5-bromo-2-(phenylmethoxymethylsulfanyl)aniline
SMILESNc1cc(Br)ccc1SCOCc1ccccc1
InChIInChI=1S/C14H14BrNOS/c15-12-6-7-14(13(16)8-12)18-10-17-9-11-4-2-1-3-5-11/h1-8H,9-10,16H2
InChIKeyUSUZWTPVPSUXSF-UHFFFAOYSA-N
XLogP4.30
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.24
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-(methoxymethylsulfanyl)aniline
CID 65364514
3-chloro-4-(phenylmethoxymethylsulfanyl)aniline
CID 102939763
5-bromo-2-prop-2-ynylsulfanylaniline
CID 43306186
5-bromo-2-(3-chloropropylsulfanyl)aniline
CID 22735760
3-(phenylmethoxymethylsulfanyl)pyrazin-2-amine
CID 106678642
2-(4-bromophenyl)-3-phenylmethoxypropan-1-amine
CID 102940584
5-bromo-2-(3-chloropropylsulfanyl)aniline;hydrochloride
CID 69183094
3-(phenylmethoxymethylsulfanyl)phenol
CID 102940288
3-[(2-amino-4-bromophenyl)sulfanylmethyl]benzohydrazide
CID 63589210
1-bromo-3-(1-bromo-3-phenylmethoxypropan-2-yl)benzene
CID 102940998
5-(2-amino-4-bromophenyl)sulfanylpentanoic acid
CID 61317426
5-bromo-2-(2-phenylethoxy)aniline
CID 26190375

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(phenylmethoxymethylsulfanyl)aniline?
The IUPAC name of 5-bromo-2-(phenylmethoxymethylsulfanyl)aniline (CID 102939764) is 5-bromo-2-(phenylmethoxymethylsulfanyl)aniline.
What is the SMILES notation for 5-bromo-2-(phenylmethoxymethylsulfanyl)aniline?
The canonical SMILES for 5-bromo-2-(phenylmethoxymethylsulfanyl)aniline is Nc1cc(Br)ccc1SCOCc1ccccc1.
What is the InChIKey of 5-bromo-2-(phenylmethoxymethylsulfanyl)aniline?
The InChIKey is USUZWTPVPSUXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNOS/c15-12-6-7-14(13(16)8-12)18-10-17-9-11-4-2-1-3-5-11/h1-8H,9-10,16H2.
What are the key properties of 5-bromo-2-(phenylmethoxymethylsulfanyl)aniline?
5-bromo-2-(phenylmethoxymethylsulfanyl)aniline has a molecular weight of 324.24 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(phenylmethoxymethylsulfanyl)aniline is sourced from PubChem (CID 102939764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).