2-fluoro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propane-1-sulfinic acid

C13H18FNO2S — CID 58691886

IUPAC2-fluoro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propane-1-sulfinic acid
SMILESO=S(O)CC(F)CNC1CCc2ccccc2C1
InChIInChI=1S/C13H18FNO2S/c14-12(9-18(16)17)8-15-13-6-5-10-3-1-2-4-11(10)7-13/h1-4,12-13,15H,5-9H2,(H,16,17)
InChIKeyDUYFSVYSISLUGI-UHFFFAOYSA-N
MW271.36 g/mol
LogP1.69
Rot. Bonds5

About 2-fluoro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propane-1-sulfinic acid

2-fluoro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propane-1-sulfinic acid (PubChem CID 58691886) has the molecular formula C13H18FNO2S and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-fluoro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propane-1-sulfinic acid.

Molecular Properties

Compound Name2-fluoro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propane-1-sulfinic acid
PubChem CID58691886
Molecular FormulaC13H18FNO2S
Molecular Weight271.36 g/mol
Exact Mass271.10
IUPAC Name2-fluoro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propane-1-sulfinic acid
SMILESO=S(O)CC(F)CNC1CCc2ccccc2C1
InChIInChI=1S/C13H18FNO2S/c14-12(9-18(16)17)8-15-13-6-5-10-3-1-2-4-11(10)7-13/h1-4,12-13,15H,5-9H2,(H,16,17)
InChIKeyDUYFSVYSISLUGI-UHFFFAOYSA-N
XLogP1.69
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 2-fluoro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propane-1-sulfinic acid?
The IUPAC name of 2-fluoro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propane-1-sulfinic acid (CID 58691886) is 2-fluoro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propane-1-sulfinic acid.
What is the SMILES notation for 2-fluoro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propane-1-sulfinic acid?
The canonical SMILES for 2-fluoro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propane-1-sulfinic acid is O=S(O)CC(F)CNC1CCc2ccccc2C1.
What is the InChIKey of 2-fluoro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propane-1-sulfinic acid?
The InChIKey is DUYFSVYSISLUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2S/c14-12(9-18(16)17)8-15-13-6-5-10-3-1-2-4-11(10)7-13/h1-4,12-13,15H,5-9H2,(H,16,17).
What are the key properties of 2-fluoro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propane-1-sulfinic acid?
2-fluoro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propane-1-sulfinic acid has a molecular weight of 271.36 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propane-1-sulfinic acid is sourced from PubChem (CID 58691886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).