3-[2-[(2-fluorophenyl)methylsulfanyl]anilino]propane-1,2-diol

C16H18FNO2S — CID 168597558

IUPAC3-[2-[(2-fluorophenyl)methylsulfanyl]anilino]propane-1,2-diol
SMILESOCC(O)CNc1ccccc1SCc1ccccc1F
InChIInChI=1S/C16H18FNO2S/c17-14-6-2-1-5-12(14)11-21-16-8-4-3-7-15(16)18-9-13(20)10-19/h1-8,13,18-20H,9-11H2
InChIKeyYBINXVLEBSDCMO-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.88
Rot. Bonds7

About 3-[2-[(2-fluorophenyl)methylsulfanyl]anilino]propane-1,2-diol

3-[2-[(2-fluorophenyl)methylsulfanyl]anilino]propane-1,2-diol (PubChem CID 168597558) has the molecular formula C16H18FNO2S and a molecular weight of 307.39 g/mol. Its IUPAC name is 3-[2-[(2-fluorophenyl)methylsulfanyl]anilino]propane-1,2-diol.

Molecular Properties

Compound Name3-[2-[(2-fluorophenyl)methylsulfanyl]anilino]propane-1,2-diol
PubChem CID168597558
Molecular FormulaC16H18FNO2S
Molecular Weight307.39 g/mol
Exact Mass307.10
IUPAC Name3-[2-[(2-fluorophenyl)methylsulfanyl]anilino]propane-1,2-diol
SMILESOCC(O)CNc1ccccc1SCc1ccccc1F
InChIInChI=1S/C16H18FNO2S/c17-14-6-2-1-5-12(14)11-21-16-8-4-3-7-15(16)18-9-13(20)10-19/h1-8,13,18-20H,9-11H2
InChIKeyYBINXVLEBSDCMO-UHFFFAOYSA-N
XLogP2.88
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-fluorophenyl)methylamino]propane-1,2-diol
CID 56986233
3-(2-pyrimidin-2-ylsulfanylanilino)propane-1,2-diol
CID 168596269
2-(2,3-dihydroxypropylamino)-6-fluorobenzamide
CID 168593553
3-(naphthalen-1-ylamino)propane-1,2-diol
CID 3017963
(2S)-3-(3-chloro-2-fluoroanilino)propane-1,2-diol
CID 61143077
2-[(2-fluorophenyl)methylsulfanyl]benzoic acid
CID 2462926
N-[2-(2,3-dihydroxypropylamino)phenyl]acetamide
CID 168596792
3-[2-(difluoromethylsulfonyl)anilino]propane-1,2-diol
CID 66177121
2-(4-fluorophenoxy)-N-[2-[(2-fluorophenyl)methylsulfanyl]phenyl]acetamide
CID 17132200
3-(2-cyclopentyloxy-3-fluoroanilino)propane-1,2-diol
CID 168595650
1-(dimethylamino)-3-(2-methylsulfanylanilino)propan-2-ol
CID 107644664
3-(4-bromo-2-fluoroanilino)propane-1,2-diol
CID 76891707

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-fluorophenyl)methylsulfanyl]anilino]propane-1,2-diol?
The IUPAC name of 3-[2-[(2-fluorophenyl)methylsulfanyl]anilino]propane-1,2-diol (CID 168597558) is 3-[2-[(2-fluorophenyl)methylsulfanyl]anilino]propane-1,2-diol.
What is the SMILES notation for 3-[2-[(2-fluorophenyl)methylsulfanyl]anilino]propane-1,2-diol?
The canonical SMILES for 3-[2-[(2-fluorophenyl)methylsulfanyl]anilino]propane-1,2-diol is OCC(O)CNc1ccccc1SCc1ccccc1F.
What is the InChIKey of 3-[2-[(2-fluorophenyl)methylsulfanyl]anilino]propane-1,2-diol?
The InChIKey is YBINXVLEBSDCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO2S/c17-14-6-2-1-5-12(14)11-21-16-8-4-3-7-15(16)18-9-13(20)10-19/h1-8,13,18-20H,9-11H2.
What are the key properties of 3-[2-[(2-fluorophenyl)methylsulfanyl]anilino]propane-1,2-diol?
3-[2-[(2-fluorophenyl)methylsulfanyl]anilino]propane-1,2-diol has a molecular weight of 307.39 g/mol, XLogP of 2.88, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-fluorophenyl)methylsulfanyl]anilino]propane-1,2-diol is sourced from PubChem (CID 168597558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).