3-[4-(difluoromethylsulfanyl)anilino]propane-1,2-diol

C10H13F2NO2S — CID 13038081

IUPAC3-[4-(difluoromethylsulfanyl)anilino]propane-1,2-diol
SMILESOCC(O)CNc1ccc(SC(F)F)cc1
InChIInChI=1S/C10H13F2NO2S/c11-10(12)16-9-3-1-7(2-4-9)13-5-8(15)6-14/h1-4,8,10,13-15H,5-6H2
InChIKeyKWGNGYFSRQDCJE-UHFFFAOYSA-N
MW249.28 g/mol
LogP1.77
Rot. Bonds6

About 3-[4-(difluoromethylsulfanyl)anilino]propane-1,2-diol

3-[4-(difluoromethylsulfanyl)anilino]propane-1,2-diol (PubChem CID 13038081) has the molecular formula C10H13F2NO2S and a molecular weight of 249.28 g/mol. Its IUPAC name is 3-[4-(difluoromethylsulfanyl)anilino]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-(difluoromethylsulfanyl)anilino]propane-1,2-diol
PubChem CID13038081
Molecular FormulaC10H13F2NO2S
Molecular Weight249.28 g/mol
Exact Mass249.06
IUPAC Name3-[4-(difluoromethylsulfanyl)anilino]propane-1,2-diol
SMILESOCC(O)CNc1ccc(SC(F)F)cc1
InChIInChI=1S/C10H13F2NO2S/c11-10(12)16-9-3-1-7(2-4-9)13-5-8(15)6-14/h1-4,8,10,13-15H,5-6H2
InChIKeyKWGNGYFSRQDCJE-UHFFFAOYSA-N
XLogP1.77
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethylsulfanyl)anilino]propane-1,2-diol?
The IUPAC name of 3-[4-(difluoromethylsulfanyl)anilino]propane-1,2-diol (CID 13038081) is 3-[4-(difluoromethylsulfanyl)anilino]propane-1,2-diol.
What is the SMILES notation for 3-[4-(difluoromethylsulfanyl)anilino]propane-1,2-diol?
The canonical SMILES for 3-[4-(difluoromethylsulfanyl)anilino]propane-1,2-diol is OCC(O)CNc1ccc(SC(F)F)cc1.
What is the InChIKey of 3-[4-(difluoromethylsulfanyl)anilino]propane-1,2-diol?
The InChIKey is KWGNGYFSRQDCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F2NO2S/c11-10(12)16-9-3-1-7(2-4-9)13-5-8(15)6-14/h1-4,8,10,13-15H,5-6H2.
What are the key properties of 3-[4-(difluoromethylsulfanyl)anilino]propane-1,2-diol?
3-[4-(difluoromethylsulfanyl)anilino]propane-1,2-diol has a molecular weight of 249.28 g/mol, XLogP of 1.77, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethylsulfanyl)anilino]propane-1,2-diol is sourced from PubChem (CID 13038081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).