1-bromo-4-[2-(sulfinoamino)ethyl]benzene

C8H10BrNO2S — CID 89455632

IUPAC1-bromo-4-[2-(sulfinoamino)ethyl]benzene
SMILESO=S(O)NCCc1ccc(Br)cc1
InChIInChI=1S/C8H10BrNO2S/c9-8-3-1-7(2-4-8)5-6-10-13(11)12/h1-4,10H,5-6H2,(H,11,12)
InChIKeyDSPGXDCGIHSMKX-UHFFFAOYSA-N
MW264.14 g/mol
LogP1.72
Rot. Bonds4

About 1-bromo-4-[2-(sulfinoamino)ethyl]benzene

1-bromo-4-[2-(sulfinoamino)ethyl]benzene (PubChem CID 89455632) has the molecular formula C8H10BrNO2S and a molecular weight of 264.14 g/mol. Its IUPAC name is 1-bromo-4-[2-(sulfinoamino)ethyl]benzene.

Molecular Properties

Compound Name1-bromo-4-[2-(sulfinoamino)ethyl]benzene
PubChem CID89455632
Molecular FormulaC8H10BrNO2S
Molecular Weight264.14 g/mol
Exact Mass262.96
IUPAC Name1-bromo-4-[2-(sulfinoamino)ethyl]benzene
SMILESO=S(O)NCCc1ccc(Br)cc1
InChIInChI=1S/C8H10BrNO2S/c9-8-3-1-7(2-4-8)5-6-10-13(11)12/h1-4,10H,5-6H2,(H,11,12)
InChIKeyDSPGXDCGIHSMKX-UHFFFAOYSA-N
XLogP1.72
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.14
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[2-(sulfinoamino)ethyl]benzene?
The IUPAC name of 1-bromo-4-[2-(sulfinoamino)ethyl]benzene (CID 89455632) is 1-bromo-4-[2-(sulfinoamino)ethyl]benzene.
What is the SMILES notation for 1-bromo-4-[2-(sulfinoamino)ethyl]benzene?
The canonical SMILES for 1-bromo-4-[2-(sulfinoamino)ethyl]benzene is O=S(O)NCCc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-[2-(sulfinoamino)ethyl]benzene?
The InChIKey is DSPGXDCGIHSMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrNO2S/c9-8-3-1-7(2-4-8)5-6-10-13(11)12/h1-4,10H,5-6H2,(H,11,12).
What are the key properties of 1-bromo-4-[2-(sulfinoamino)ethyl]benzene?
1-bromo-4-[2-(sulfinoamino)ethyl]benzene has a molecular weight of 264.14 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[2-(sulfinoamino)ethyl]benzene is sourced from PubChem (CID 89455632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).