(3R)-3-benzylsulfanyl-1-(4-chlorophenyl)-3-(4-fluorophenyl)propan-1-one

C22H18ClFOS — CID 134943435

IUPAC(3R)-3-benzylsulfanyl-1-(4-chlorophenyl)-3-(4-fluorophenyl)propan-1-one
SMILESO=C(C[C@@H](SCc1ccccc1)c1ccc(F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H18ClFOS/c23-19-10-6-17(7-11-19)21(25)14-22(18-8-12-20(24)13-9-18)26-15-16-4-2-1-3-5-16/h1-13,22H,14-15H2/t22-/m1/s1
InChIKeyGUTRVEQVFHIIOL-JOCHJYFZSA-N
MW384.90 g/mol
LogP6.73
Rot. Bonds7

About (3R)-3-benzylsulfanyl-1-(4-chlorophenyl)-3-(4-fluorophenyl)propan-1-one

(3R)-3-benzylsulfanyl-1-(4-chlorophenyl)-3-(4-fluorophenyl)propan-1-one (PubChem CID 134943435) has the molecular formula C22H18ClFOS and a molecular weight of 384.90 g/mol. Its IUPAC name is (3R)-3-benzylsulfanyl-1-(4-chlorophenyl)-3-(4-fluorophenyl)propan-1-one.

Molecular Properties

Compound Name(3R)-3-benzylsulfanyl-1-(4-chlorophenyl)-3-(4-fluorophenyl)propan-1-one
PubChem CID134943435
Molecular FormulaC22H18ClFOS
Molecular Weight384.90 g/mol
Exact Mass384.08
IUPAC Name(3R)-3-benzylsulfanyl-1-(4-chlorophenyl)-3-(4-fluorophenyl)propan-1-one
SMILESO=C(C[C@@H](SCc1ccccc1)c1ccc(F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H18ClFOS/c23-19-10-6-17(7-11-19)21(25)14-22(18-8-12-20(24)13-9-18)26-15-16-4-2-1-3-5-16/h1-13,22H,14-15H2/t22-/m1/s1
InChIKeyGUTRVEQVFHIIOL-JOCHJYFZSA-N
XLogP6.73
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.90
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-Chlorophenyl)-3-(phenylthio)-2-propen-1-one
CID 5653953
(E)-1,3-bis(4-chlorophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
CID 24957804
(E)-3-(4-bromophenyl)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]prop-2-en-1-one
CID 24960013
(E)-1,3-bis(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]prop-2-en-1-one
CID 24960381
(E)-1,3-bis(4-chlorophenyl)-2-(4-chlorophenyl)sulfanylprop-2-en-1-one
CID 24961833
(E)-1,3-bis(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]prop-2-en-1-one
CID 52940759
(E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfonyl]-3-(3,5-dimethylphenyl)prop-2-en-1-one
CID 52943256
(E)-1-(4-bromophenyl)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]prop-2-en-1-one
CID 52943369
(E)-1,3-bis(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one
CID 52944033
(E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(2,3-dichlorophenyl)prop-2-en-1-one
CID 52944589
(E)-1-(2-chlorophenyl)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]prop-2-en-1-one
CID 52945776
(E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 52947072

Frequently Asked Questions

What is the IUPAC name of (3R)-3-benzylsulfanyl-1-(4-chlorophenyl)-3-(4-fluorophenyl)propan-1-one?
The IUPAC name of (3R)-3-benzylsulfanyl-1-(4-chlorophenyl)-3-(4-fluorophenyl)propan-1-one (CID 134943435) is (3R)-3-benzylsulfanyl-1-(4-chlorophenyl)-3-(4-fluorophenyl)propan-1-one.
What is the SMILES notation for (3R)-3-benzylsulfanyl-1-(4-chlorophenyl)-3-(4-fluorophenyl)propan-1-one?
The canonical SMILES for (3R)-3-benzylsulfanyl-1-(4-chlorophenyl)-3-(4-fluorophenyl)propan-1-one is O=C(C[C@@H](SCc1ccccc1)c1ccc(F)cc1)c1ccc(Cl)cc1.
What is the InChIKey of (3R)-3-benzylsulfanyl-1-(4-chlorophenyl)-3-(4-fluorophenyl)propan-1-one?
The InChIKey is GUTRVEQVFHIIOL-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H18ClFOS/c23-19-10-6-17(7-11-19)21(25)14-22(18-8-12-20(24)13-9-18)26-15-16-4-2-1-3-5-16/h1-13,22H,14-15H2/t22-/m1/s1.
What are the key properties of (3R)-3-benzylsulfanyl-1-(4-chlorophenyl)-3-(4-fluorophenyl)propan-1-one?
(3R)-3-benzylsulfanyl-1-(4-chlorophenyl)-3-(4-fluorophenyl)propan-1-one has a molecular weight of 384.90 g/mol, XLogP of 6.73, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-benzylsulfanyl-1-(4-chlorophenyl)-3-(4-fluorophenyl)propan-1-one is sourced from PubChem (CID 134943435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).