(3R)-1-(4-chlorophenyl)-3-(4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)propan-1-one

C20H16ClFO2S — CID 1036551

IUPAC(3R)-1-(4-chlorophenyl)-3-(4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)propan-1-one
SMILESO=C(C[C@@H](SCc1ccco1)c1ccc(F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H16ClFO2S/c21-16-7-3-14(4-8-16)19(23)12-20(15-5-9-17(22)10-6-15)25-13-18-2-1-11-24-18/h1-11,20H,12-13H2/t20-/m1/s1
InChIKeyAGAOTMACFXQZBY-HXUWFJFHSA-N
MW374.86 g/mol
LogP6.32
Rot. Bonds7

About (3R)-1-(4-chlorophenyl)-3-(4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)propan-1-one

(3R)-1-(4-chlorophenyl)-3-(4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)propan-1-one (PubChem CID 1036551) has the molecular formula C20H16ClFO2S and a molecular weight of 374.86 g/mol. Its IUPAC name is (3R)-1-(4-chlorophenyl)-3-(4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)propan-1-one.

Molecular Properties

Compound Name(3R)-1-(4-chlorophenyl)-3-(4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)propan-1-one
PubChem CID1036551
Molecular FormulaC20H16ClFO2S
Molecular Weight374.86 g/mol
Exact Mass374.05
IUPAC Name(3R)-1-(4-chlorophenyl)-3-(4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)propan-1-one
SMILESO=C(C[C@@H](SCc1ccco1)c1ccc(F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H16ClFO2S/c21-16-7-3-14(4-8-16)19(23)12-20(15-5-9-17(22)10-6-15)25-13-18-2-1-11-24-18/h1-11,20H,12-13H2/t20-/m1/s1
InChIKeyAGAOTMACFXQZBY-HXUWFJFHSA-N
XLogP6.32
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.86
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-(4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-1-pyridin-4-ylpropan-1-one
CID 2318138
(3S)-1-(furan-2-yl)-3-(furan-2-ylmethylsulfanyl)-3-(4-hydroxyphenyl)propan-1-one
CID 2354028
1-(4-chlorophenyl)-2-(furan-2-ylmethylsulfanyl)ethanone
CID 43412900
(3S)-3-(4-fluorophenyl)-1-(furan-2-yl)-3-(2-hydroxyethylsulfanyl)propan-1-one
CID 2147379
1-(4-fluorophenyl)-2-(furan-2-yl)ethanone
CID 83172698
(3S)-3-(furan-2-ylmethylsulfanyl)-1-(4-methylphenyl)-3-thiophen-2-ylpropan-1-one
CID 703237
(3S)-3-(2,4-dichlorophenyl)sulfanyl-1-(4-fluorophenyl)-3-phenylpropan-1-one
CID 7022554
N-[(4-chlorophenyl)methyl]-2-(4-fluorophenyl)-3-(furan-2-yl)propanamide
CID 110296194
(3S)-1,3-bis(4-chlorophenyl)-3-(4-fluoroanilino)propan-1-one
CID 7034447
(2S)-3-(4-chlorophenyl)-2-(furan-2-ylmethylsulfanyl)propanamide
CID 124618047
2-[(1R)-1,3-bis(4-fluorophenyl)-3-oxopropyl]sulfanylbenzoic acid
CID 7214500
3-(4-chlorophenyl)sulfanyl-1-(furan-2-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 3423254

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-chlorophenyl)-3-(4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)propan-1-one?
The IUPAC name of (3R)-1-(4-chlorophenyl)-3-(4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)propan-1-one (CID 1036551) is (3R)-1-(4-chlorophenyl)-3-(4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)propan-1-one.
What is the SMILES notation for (3R)-1-(4-chlorophenyl)-3-(4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)propan-1-one?
The canonical SMILES for (3R)-1-(4-chlorophenyl)-3-(4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)propan-1-one is O=C(C[C@@H](SCc1ccco1)c1ccc(F)cc1)c1ccc(Cl)cc1.
What is the InChIKey of (3R)-1-(4-chlorophenyl)-3-(4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)propan-1-one?
The InChIKey is AGAOTMACFXQZBY-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H16ClFO2S/c21-16-7-3-14(4-8-16)19(23)12-20(15-5-9-17(22)10-6-15)25-13-18-2-1-11-24-18/h1-11,20H,12-13H2/t20-/m1/s1.
What are the key properties of (3R)-1-(4-chlorophenyl)-3-(4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)propan-1-one?
(3R)-1-(4-chlorophenyl)-3-(4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)propan-1-one has a molecular weight of 374.86 g/mol, XLogP of 6.32, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-chlorophenyl)-3-(4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)propan-1-one is sourced from PubChem (CID 1036551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).