1-(2-fluoro-3-methoxyphenyl)-3-propan-2-ylsulfanylpropan-2-ol

C13H19FO2S — CID 104793618

IUPAC1-(2-fluoro-3-methoxyphenyl)-3-propan-2-ylsulfanylpropan-2-ol
SMILESCOc1cccc(CC(O)CSC(C)C)c1F
InChIInChI=1S/C13H19FO2S/c1-9(2)17-8-11(15)7-10-5-4-6-12(16-3)13(10)14/h4-6,9,11,15H,7-8H2,1-3H3
InChIKeyBWNHCGMSNZTFJC-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.88
Rot. Bonds6

About 1-(2-fluoro-3-methoxyphenyl)-3-propan-2-ylsulfanylpropan-2-ol

1-(2-fluoro-3-methoxyphenyl)-3-propan-2-ylsulfanylpropan-2-ol (PubChem CID 104793618) has the molecular formula C13H19FO2S and a molecular weight of 258.36 g/mol. Its IUPAC name is 1-(2-fluoro-3-methoxyphenyl)-3-propan-2-ylsulfanylpropan-2-ol.

Molecular Properties

Compound Name1-(2-fluoro-3-methoxyphenyl)-3-propan-2-ylsulfanylpropan-2-ol
PubChem CID104793618
Molecular FormulaC13H19FO2S
Molecular Weight258.36 g/mol
Exact Mass258.11
IUPAC Name1-(2-fluoro-3-methoxyphenyl)-3-propan-2-ylsulfanylpropan-2-ol
SMILESCOc1cccc(CC(O)CSC(C)C)c1F
InChIInChI=1S/C13H19FO2S/c1-9(2)17-8-11(15)7-10-5-4-6-12(16-3)13(10)14/h4-6,9,11,15H,7-8H2,1-3H3
InChIKeyBWNHCGMSNZTFJC-UHFFFAOYSA-N
XLogP2.88
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-fluoro-3-methoxyphenyl)-3-propan-2-ylsulfanyl-N-propylpropan-2-amine
CID 104793996
1,1,1-trifluoro-3-(2-fluoro-3-methoxyphenyl)propan-2-ol
CID 104793601
4-(2-fluoro-3-methoxyphenyl)-3-methylbutanoic acid
CID 104795667
1-(2-fluoro-3-methoxyphenyl)-3-(3-methoxyphenyl)propan-2-ol
CID 104793575
1-(2-fluoro-3-methoxyphenyl)-3-thiophen-3-ylpropan-2-ol
CID 105125769
1-(2-fluoro-3-methoxyphenyl)-4-pyridin-4-ylbutan-2-ol
CID 105125656
4-(2-fluoro-3-methoxyphenyl)-3-methylbutan-2-amine
CID 104792644
1-cyclopropyl-3-(2-fluoro-3-methoxyphenyl)propane-1,2-diol
CID 103456969
2-[(2-fluoro-3-methoxyphenyl)methyl]-4-methylpentan-1-ol
CID 113453955
2-(2-fluoro-3-methoxyphenyl)-1-pyrimidin-2-ylethanol
CID 104793572
2-(2-fluoro-3-methoxyphenyl)-1-(4-methylphenyl)ethanol
CID 104793076
1-(2-fluoro-3-methoxyphenyl)-N,3,4-trimethylpentan-2-amine
CID 105035513

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-3-methoxyphenyl)-3-propan-2-ylsulfanylpropan-2-ol?
The IUPAC name of 1-(2-fluoro-3-methoxyphenyl)-3-propan-2-ylsulfanylpropan-2-ol (CID 104793618) is 1-(2-fluoro-3-methoxyphenyl)-3-propan-2-ylsulfanylpropan-2-ol.
What is the SMILES notation for 1-(2-fluoro-3-methoxyphenyl)-3-propan-2-ylsulfanylpropan-2-ol?
The canonical SMILES for 1-(2-fluoro-3-methoxyphenyl)-3-propan-2-ylsulfanylpropan-2-ol is COc1cccc(CC(O)CSC(C)C)c1F.
What is the InChIKey of 1-(2-fluoro-3-methoxyphenyl)-3-propan-2-ylsulfanylpropan-2-ol?
The InChIKey is BWNHCGMSNZTFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FO2S/c1-9(2)17-8-11(15)7-10-5-4-6-12(16-3)13(10)14/h4-6,9,11,15H,7-8H2,1-3H3.
What are the key properties of 1-(2-fluoro-3-methoxyphenyl)-3-propan-2-ylsulfanylpropan-2-ol?
1-(2-fluoro-3-methoxyphenyl)-3-propan-2-ylsulfanylpropan-2-ol has a molecular weight of 258.36 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-3-methoxyphenyl)-3-propan-2-ylsulfanylpropan-2-ol is sourced from PubChem (CID 104793618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).