1-(2,3-difluorophenyl)-3-propylsulfanylpropan-2-one

C12H14F2OS — CID 65129882

IUPAC1-(2,3-difluorophenyl)-3-propylsulfanylpropan-2-one
SMILESCCCSCC(=O)Cc1cccc(F)c1F
InChIInChI=1S/C12H14F2OS/c1-2-6-16-8-10(15)7-9-4-3-5-11(13)12(9)14/h3-5H,2,6-8H2,1H3
InChIKeyOYWAGRFHFGKCNN-UHFFFAOYSA-N
MW244.31 g/mol
LogP3.22
Rot. Bonds6

About 1-(2,3-difluorophenyl)-3-propylsulfanylpropan-2-one

1-(2,3-difluorophenyl)-3-propylsulfanylpropan-2-one (PubChem CID 65129882) has the molecular formula C12H14F2OS and a molecular weight of 244.31 g/mol. Its IUPAC name is 1-(2,3-difluorophenyl)-3-propylsulfanylpropan-2-one.

Molecular Properties

Compound Name1-(2,3-difluorophenyl)-3-propylsulfanylpropan-2-one
PubChem CID65129882
Molecular FormulaC12H14F2OS
Molecular Weight244.31 g/mol
Exact Mass244.07
IUPAC Name1-(2,3-difluorophenyl)-3-propylsulfanylpropan-2-one
SMILESCCCSCC(=O)Cc1cccc(F)c1F
InChIInChI=1S/C12H14F2OS/c1-2-6-16-8-10(15)7-9-4-3-5-11(13)12(9)14/h3-5H,2,6-8H2,1H3
InChIKeyOYWAGRFHFGKCNN-UHFFFAOYSA-N
XLogP3.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.31
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(5-chloro-2-fluorophenyl)-3-propylsulfanylpropan-2-one
CID 103048010
1-(3-chloro-2-fluorophenyl)-3-ethylsulfanylpropan-2-one
CID 102857196
1-(2,3-difluorophenyl)-4-methylhexan-2-one
CID 114875069
4-amino-1-(2,3-difluorophenyl)butan-2-one
CID 116550836
1-(2,3-difluorophenyl)-4-propoxybutan-2-one
CID 105091205
1-(2,3-difluorophenyl)-3-(methylamino)propan-2-one
CID 116553856
methyl 4-(2,3-difluorophenyl)-3-oxobutanoate
CID 45156338
2-(2,3-difluorophenyl)acetic acid;hydrochloride
CID 172702403
1-(2,3-difluorophenyl)-3-pyridin-4-ylpropan-2-one
CID 62622512
1-(2,3-difluorophenyl)-3-(3,5-dimethylphenyl)propan-2-one
CID 62620288
1-ethyl-2,3-difluorobenzene;methanamine
CID 143205868
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CID 79955039

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-difluorophenyl)-3-propylsulfanylpropan-2-one?
The IUPAC name of 1-(2,3-difluorophenyl)-3-propylsulfanylpropan-2-one (CID 65129882) is 1-(2,3-difluorophenyl)-3-propylsulfanylpropan-2-one.
What is the SMILES notation for 1-(2,3-difluorophenyl)-3-propylsulfanylpropan-2-one?
The canonical SMILES for 1-(2,3-difluorophenyl)-3-propylsulfanylpropan-2-one is CCCSCC(=O)Cc1cccc(F)c1F.
What is the InChIKey of 1-(2,3-difluorophenyl)-3-propylsulfanylpropan-2-one?
The InChIKey is OYWAGRFHFGKCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2OS/c1-2-6-16-8-10(15)7-9-4-3-5-11(13)12(9)14/h3-5H,2,6-8H2,1H3.
What are the key properties of 1-(2,3-difluorophenyl)-3-propylsulfanylpropan-2-one?
1-(2,3-difluorophenyl)-3-propylsulfanylpropan-2-one has a molecular weight of 244.31 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-difluorophenyl)-3-propylsulfanylpropan-2-one is sourced from PubChem (CID 65129882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).