3-bromo-5-(2-ethylsulfanylethoxy)aniline

C10H14BrNOS — CID 103588150

IUPAC3-bromo-5-(2-ethylsulfanylethoxy)aniline
SMILESCCSCCOc1cc(N)cc(Br)c1
InChIInChI=1S/C10H14BrNOS/c1-2-14-4-3-13-10-6-8(11)5-9(12)7-10/h5-7H,2-4,12H2,1H3
InChIKeyBLRFOUSUUNUBKA-UHFFFAOYSA-N
MW276.20 g/mol
LogP3.16
Rot. Bonds5

About 3-bromo-5-(2-ethylsulfanylethoxy)aniline

3-bromo-5-(2-ethylsulfanylethoxy)aniline (PubChem CID 103588150) has the molecular formula C10H14BrNOS and a molecular weight of 276.20 g/mol. Its IUPAC name is 3-bromo-5-(2-ethylsulfanylethoxy)aniline.

Molecular Properties

Compound Name3-bromo-5-(2-ethylsulfanylethoxy)aniline
PubChem CID103588150
Molecular FormulaC10H14BrNOS
Molecular Weight276.20 g/mol
Exact Mass275.00
IUPAC Name3-bromo-5-(2-ethylsulfanylethoxy)aniline
SMILESCCSCCOc1cc(N)cc(Br)c1
InChIInChI=1S/C10H14BrNOS/c1-2-14-4-3-13-10-6-8(11)5-9(12)7-10/h5-7H,2-4,12H2,1H3
InChIKeyBLRFOUSUUNUBKA-UHFFFAOYSA-N
XLogP3.16
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.20
LogP ≤ 53.16
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2-ethylsulfanylethoxy)aniline?
The IUPAC name of 3-bromo-5-(2-ethylsulfanylethoxy)aniline (CID 103588150) is 3-bromo-5-(2-ethylsulfanylethoxy)aniline.
What is the SMILES notation for 3-bromo-5-(2-ethylsulfanylethoxy)aniline?
The canonical SMILES for 3-bromo-5-(2-ethylsulfanylethoxy)aniline is CCSCCOc1cc(N)cc(Br)c1.
What is the InChIKey of 3-bromo-5-(2-ethylsulfanylethoxy)aniline?
The InChIKey is BLRFOUSUUNUBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNOS/c1-2-14-4-3-13-10-6-8(11)5-9(12)7-10/h5-7H,2-4,12H2,1H3.
What are the key properties of 3-bromo-5-(2-ethylsulfanylethoxy)aniline?
3-bromo-5-(2-ethylsulfanylethoxy)aniline has a molecular weight of 276.20 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2-ethylsulfanylethoxy)aniline is sourced from PubChem (CID 103588150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).