1-(4-fluorophenyl)-2-[(2S,3R)-4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-2,3-dihydroxybutyl]sulfanylethanone

C20H20F2O4S2 — CID 42590953

IUPAC1-(4-fluorophenyl)-2-[(2S,3R)-4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-2,3-dihydroxybutyl]sulfanylethanone
SMILESO=C(CSC[C@@H](O)[C@@H](O)CSCC(=O)c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C20H20F2O4S2/c21-15-5-1-13(2-6-15)17(23)9-27-11-19(25)20(26)12-28-10-18(24)14-3-7-16(22)8-4-14/h1-8,19-20,25-26H,9-12H2/t19-,20+
InChIKeyRARKVDGOBWJPDL-BGYRXZFFSA-N
MW426.51 g/mol
LogP3.22
Rot. Bonds11

About 1-(4-fluorophenyl)-2-[(2S,3R)-4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-2,3-dihydroxybutyl]sulfanylethanone

1-(4-fluorophenyl)-2-[(2S,3R)-4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-2,3-dihydroxybutyl]sulfanylethanone (PubChem CID 42590953) has the molecular formula C20H20F2O4S2 and a molecular weight of 426.51 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-[(2S,3R)-4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-2,3-dihydroxybutyl]sulfanylethanone.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-[(2S,3R)-4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-2,3-dihydroxybutyl]sulfanylethanone
PubChem CID42590953
Molecular FormulaC20H20F2O4S2
Molecular Weight426.51 g/mol
Exact Mass426.08
IUPAC Name1-(4-fluorophenyl)-2-[(2S,3R)-4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-2,3-dihydroxybutyl]sulfanylethanone
SMILESO=C(CSC[C@@H](O)[C@@H](O)CSCC(=O)c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C20H20F2O4S2/c21-15-5-1-13(2-6-15)17(23)9-27-11-19(25)20(26)12-28-10-18(24)14-3-7-16(22)8-4-14/h1-8,19-20,25-26H,9-12H2/t19-,20+
InChIKeyRARKVDGOBWJPDL-BGYRXZFFSA-N
XLogP3.22
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(4-fluorophenyl)-2-[(2S,3R)-4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-2,3-dihydroxybutyl]sulfanylethanone with MolForge

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Related Compounds

1-(4-fluorophenyl)-2-hydroxysulfanylethanone
CID 142999162
1-(4-fluorophenyl)-2-(2-methoxyethylsulfanyl)ethanone
CID 43801623
S-[2-(4-fluorophenyl)-2-oxoethyl] ethanethioate
CID 10584638
2-(2-chlorophenyl)sulfanyl-1-(4-fluorophenyl)ethanone
CID 43412234
2-(2-methylpropylsulfanyl)-1-(4-propan-2-ylphenyl)ethanone
CID 43412801
1-(4-fluorophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone
CID 106495101
4-[2-(4-fluorophenyl)sulfanylacetyl]benzonitrile
CID 43225044
1-(4-tert-butylphenyl)-2-(2-methylpropylsulfanyl)ethanone
CID 60625119
2-(3-hydroxy-2-methylpropyl)sulfanyl-1-(4-hydroxyphenyl)ethanone
CID 66106063
1,9-bis(4-fluorophenyl)nonane-1,9-dione
CID 68637188
1-(3,4-difluorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylethanone
CID 66105388
2-(2,4-difluorophenyl)sulfanyl-1-(4-hydroxyphenyl)ethanone
CID 43226491

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-[(2S,3R)-4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-2,3-dihydroxybutyl]sulfanylethanone?
The IUPAC name of 1-(4-fluorophenyl)-2-[(2S,3R)-4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-2,3-dihydroxybutyl]sulfanylethanone (CID 42590953) is 1-(4-fluorophenyl)-2-[(2S,3R)-4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-2,3-dihydroxybutyl]sulfanylethanone.
What is the SMILES notation for 1-(4-fluorophenyl)-2-[(2S,3R)-4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-2,3-dihydroxybutyl]sulfanylethanone?
The canonical SMILES for 1-(4-fluorophenyl)-2-[(2S,3R)-4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-2,3-dihydroxybutyl]sulfanylethanone is O=C(CSC[C@@H](O)[C@@H](O)CSCC(=O)c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-2-[(2S,3R)-4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-2,3-dihydroxybutyl]sulfanylethanone?
The InChIKey is RARKVDGOBWJPDL-BGYRXZFFSA-N. The full InChI is InChI=1S/C20H20F2O4S2/c21-15-5-1-13(2-6-15)17(23)9-27-11-19(25)20(26)12-28-10-18(24)14-3-7-16(22)8-4-14/h1-8,19-20,25-26H,9-12H2/t19-,20+.
What are the key properties of 1-(4-fluorophenyl)-2-[(2S,3R)-4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-2,3-dihydroxybutyl]sulfanylethanone?
1-(4-fluorophenyl)-2-[(2S,3R)-4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-2,3-dihydroxybutyl]sulfanylethanone has a molecular weight of 426.51 g/mol, XLogP of 3.22, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-[(2S,3R)-4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-2,3-dihydroxybutyl]sulfanylethanone is sourced from PubChem (CID 42590953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).