1-(4-chloro-2-fluorophenyl)-3-propan-2-ylsulfanylpropan-2-ol

C12H16ClFOS — CID 114854652

IUPAC1-(4-chloro-2-fluorophenyl)-3-propan-2-ylsulfanylpropan-2-ol
SMILESCC(C)SCC(O)Cc1ccc(Cl)cc1F
InChIInChI=1S/C12H16ClFOS/c1-8(2)16-7-11(15)5-9-3-4-10(13)6-12(9)14/h3-4,6,8,11,15H,5,7H2,1-2H3
InChIKeyRNNGKLNHYAHGGR-UHFFFAOYSA-N
MW262.78 g/mol
LogP3.52
Rot. Bonds5

About 1-(4-chloro-2-fluorophenyl)-3-propan-2-ylsulfanylpropan-2-ol

1-(4-chloro-2-fluorophenyl)-3-propan-2-ylsulfanylpropan-2-ol (PubChem CID 114854652) has the molecular formula C12H16ClFOS and a molecular weight of 262.78 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-3-propan-2-ylsulfanylpropan-2-ol.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-3-propan-2-ylsulfanylpropan-2-ol
PubChem CID114854652
Molecular FormulaC12H16ClFOS
Molecular Weight262.78 g/mol
Exact Mass262.06
IUPAC Name1-(4-chloro-2-fluorophenyl)-3-propan-2-ylsulfanylpropan-2-ol
SMILESCC(C)SCC(O)Cc1ccc(Cl)cc1F
InChIInChI=1S/C12H16ClFOS/c1-8(2)16-7-11(15)5-9-3-4-10(13)6-12(9)14/h3-4,6,8,11,15H,5,7H2,1-2H3
InChIKeyRNNGKLNHYAHGGR-UHFFFAOYSA-N
XLogP3.52
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.78
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-chloro-2-fluorophenyl)butan-2-ol
CID 114852176
1-(4-chloro-2-fluorophenyl)-4-methylsulfanylbutan-2-ol
CID 114852183
1-(4-chloro-2-fluorophenyl)-4-ethylsulfanylbutan-2-ol
CID 114852759
4-amino-1-(4-chloro-2-fluorophenyl)butan-2-ol
CID 114852702
1-(3,4-difluorophenyl)-3-propan-2-ylsulfanylpropan-2-ol
CID 82920814
1-(5-chloro-2-fluorophenyl)-3-(2-methylpropylsulfanyl)propan-2-ol
CID 103048235
1-(3-bromophenyl)sulfanyl-3-(4-chloro-2-fluorophenyl)propan-2-ol
CID 114854776
1-(4-chloro-2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 105132898
1-butan-2-ylsulfanyl-3-(2,5-difluorophenyl)propan-2-ol
CID 65136744
1-(4-chloro-2-fluorophenyl)-3-pyridin-4-ylpropan-2-ol
CID 114854587
1-(4-chloro-2-fluorophenyl)-3-(4-chlorophenoxy)propan-2-ol
CID 105132914
1-(4-chloro-2-fluorophenyl)-3-(2-methoxyphenyl)propan-2-ol
CID 114854536

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-propan-2-ylsulfanylpropan-2-ol?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-propan-2-ylsulfanylpropan-2-ol (CID 114854652) is 1-(4-chloro-2-fluorophenyl)-3-propan-2-ylsulfanylpropan-2-ol.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-3-propan-2-ylsulfanylpropan-2-ol?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-3-propan-2-ylsulfanylpropan-2-ol is CC(C)SCC(O)Cc1ccc(Cl)cc1F.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-3-propan-2-ylsulfanylpropan-2-ol?
The InChIKey is RNNGKLNHYAHGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFOS/c1-8(2)16-7-11(15)5-9-3-4-10(13)6-12(9)14/h3-4,6,8,11,15H,5,7H2,1-2H3.
What are the key properties of 1-(4-chloro-2-fluorophenyl)-3-propan-2-ylsulfanylpropan-2-ol?
1-(4-chloro-2-fluorophenyl)-3-propan-2-ylsulfanylpropan-2-ol has a molecular weight of 262.78 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluorophenyl)-3-propan-2-ylsulfanylpropan-2-ol is sourced from PubChem (CID 114854652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).