phenyl 2-aminoethanesulfinate

C8H11NO2S — CID 150303616

IUPACphenyl 2-aminoethanesulfinate
SMILESNCCS(=O)Oc1ccccc1
InChIInChI=1S/C8H11NO2S/c9-6-7-12(10)11-8-4-2-1-3-5-8/h1-5H,6-7,9H2
InChIKeyGKDBCOISYVNUAI-UHFFFAOYSA-N
MW185.25 g/mol
LogP0.69
Rot. Bonds4

About phenyl 2-aminoethanesulfinate

phenyl 2-aminoethanesulfinate (PubChem CID 150303616) has the molecular formula C8H11NO2S and a molecular weight of 185.25 g/mol. Its IUPAC name is phenyl 2-aminoethanesulfinate.

Molecular Properties

Compound Namephenyl 2-aminoethanesulfinate
PubChem CID150303616
Molecular FormulaC8H11NO2S
Molecular Weight185.25 g/mol
Exact Mass185.05
IUPAC Namephenyl 2-aminoethanesulfinate
SMILESNCCS(=O)Oc1ccccc1
InChIInChI=1S/C8H11NO2S/c9-6-7-12(10)11-8-4-2-1-3-5-8/h1-5H,6-7,9H2
InChIKeyGKDBCOISYVNUAI-UHFFFAOYSA-N
XLogP0.69
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of phenyl 2-aminoethanesulfinate?
The IUPAC name of phenyl 2-aminoethanesulfinate (CID 150303616) is phenyl 2-aminoethanesulfinate.
What is the SMILES notation for phenyl 2-aminoethanesulfinate?
The canonical SMILES for phenyl 2-aminoethanesulfinate is NCCS(=O)Oc1ccccc1.
What is the InChIKey of phenyl 2-aminoethanesulfinate?
The InChIKey is GKDBCOISYVNUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2S/c9-6-7-12(10)11-8-4-2-1-3-5-8/h1-5H,6-7,9H2.
What are the key properties of phenyl 2-aminoethanesulfinate?
phenyl 2-aminoethanesulfinate has a molecular weight of 185.25 g/mol, XLogP of 0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-aminoethanesulfinate is sourced from PubChem (CID 150303616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).