1-(3,4-difluorophenyl)-3-propan-2-ylsulfanylpropan-2-ol

C12H16F2OS — CID 82920814

IUPAC1-(3,4-difluorophenyl)-3-propan-2-ylsulfanylpropan-2-ol
SMILESCC(C)SCC(O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C12H16F2OS/c1-8(2)16-7-10(15)5-9-3-4-11(13)12(14)6-9/h3-4,6,8,10,15H,5,7H2,1-2H3
InChIKeyQHLJGGRRRYUBLG-UHFFFAOYSA-N
MW246.32 g/mol
LogP3.01
Rot. Bonds5

About 1-(3,4-difluorophenyl)-3-propan-2-ylsulfanylpropan-2-ol

1-(3,4-difluorophenyl)-3-propan-2-ylsulfanylpropan-2-ol (PubChem CID 82920814) has the molecular formula C12H16F2OS and a molecular weight of 246.32 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-3-propan-2-ylsulfanylpropan-2-ol.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-3-propan-2-ylsulfanylpropan-2-ol
PubChem CID82920814
Molecular FormulaC12H16F2OS
Molecular Weight246.32 g/mol
Exact Mass246.09
IUPAC Name1-(3,4-difluorophenyl)-3-propan-2-ylsulfanylpropan-2-ol
SMILESCC(C)SCC(O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C12H16F2OS/c1-8(2)16-7-10(15)5-9-3-4-11(13)12(14)6-9/h3-4,6,8,10,15H,5,7H2,1-2H3
InChIKeyQHLJGGRRRYUBLG-UHFFFAOYSA-N
XLogP3.01
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.32
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-chloro-2-fluorophenyl)-3-propan-2-ylsulfanylpropan-2-ol
CID 114854652
1-(3,4-difluorophenyl)-4-methylpentane-2,3-diol
CID 103456481
1-(3,4-difluorophenyl)-4,6,6-trimethylheptan-2-ol
CID 115829363
1-(3,4-difluorophenyl)pent-4-yn-2-ol
CID 115839997
1-(3,4-difluorophenyl)-3-pyridin-4-ylpropan-2-ol
CID 82919441
1-(3-fluoro-4-methoxyphenyl)-3-(2-methylpropylsulfanyl)propan-2-ol
CID 65135833
1-(3,4-difluorophenyl)-3-methylbutane-2,3-diol
CID 103448967
1-(3,4-difluorophenyl)-N-methyl-3-(2-methylpropylsulfanyl)propan-2-amine
CID 82923071
1-(2,4-difluorophenyl)-3-(3,4-difluorophenyl)propan-2-ol
CID 82920034
1,2-difluoro-4-(2-methylpropyl)benzene;1-fluoro-4-(2-methylpropyl)benzene
CID 157379401
3-(3,4-difluorophenyl)-1,1-dimethoxypropan-2-ol
CID 82919491
2-[(3,4-difluorophenyl)methylsulfanyl]propan-1-ol
CID 115659400

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-3-propan-2-ylsulfanylpropan-2-ol?
The IUPAC name of 1-(3,4-difluorophenyl)-3-propan-2-ylsulfanylpropan-2-ol (CID 82920814) is 1-(3,4-difluorophenyl)-3-propan-2-ylsulfanylpropan-2-ol.
What is the SMILES notation for 1-(3,4-difluorophenyl)-3-propan-2-ylsulfanylpropan-2-ol?
The canonical SMILES for 1-(3,4-difluorophenyl)-3-propan-2-ylsulfanylpropan-2-ol is CC(C)SCC(O)Cc1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-3-propan-2-ylsulfanylpropan-2-ol?
The InChIKey is QHLJGGRRRYUBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2OS/c1-8(2)16-7-10(15)5-9-3-4-11(13)12(14)6-9/h3-4,6,8,10,15H,5,7H2,1-2H3.
What are the key properties of 1-(3,4-difluorophenyl)-3-propan-2-ylsulfanylpropan-2-ol?
1-(3,4-difluorophenyl)-3-propan-2-ylsulfanylpropan-2-ol has a molecular weight of 246.32 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-3-propan-2-ylsulfanylpropan-2-ol is sourced from PubChem (CID 82920814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).