4-(3-benzylsulfanyl-5-fluorophenyl)-4-hydroxyoxan-2-one

C18H17FO3S — CID 139818262

IUPAC4-(3-benzylsulfanyl-5-fluorophenyl)-4-hydroxyoxan-2-one
SMILESO=C1CC(O)(c2cc(F)cc(SCc3ccccc3)c2)CCO1
InChIInChI=1S/C18H17FO3S/c19-15-8-14(18(21)6-7-22-17(20)11-18)9-16(10-15)23-12-13-4-2-1-3-5-13/h1-5,8-10,21H,6-7,11-12H2
InChIKeyAYKJIMKSSZSWFM-UHFFFAOYSA-N
MW332.40 g/mol
LogP3.64
Rot. Bonds4

About 4-(3-benzylsulfanyl-5-fluorophenyl)-4-hydroxyoxan-2-one

4-(3-benzylsulfanyl-5-fluorophenyl)-4-hydroxyoxan-2-one (PubChem CID 139818262) has the molecular formula C18H17FO3S and a molecular weight of 332.40 g/mol. Its IUPAC name is 4-(3-benzylsulfanyl-5-fluorophenyl)-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name4-(3-benzylsulfanyl-5-fluorophenyl)-4-hydroxyoxan-2-one
PubChem CID139818262
Molecular FormulaC18H17FO3S
Molecular Weight332.40 g/mol
Exact Mass332.09
IUPAC Name4-(3-benzylsulfanyl-5-fluorophenyl)-4-hydroxyoxan-2-one
SMILESO=C1CC(O)(c2cc(F)cc(SCc3ccccc3)c2)CCO1
InChIInChI=1S/C18H17FO3S/c19-15-8-14(18(21)6-7-22-17(20)11-18)9-16(10-15)23-12-13-4-2-1-3-5-13/h1-5,8-10,21H,6-7,11-12H2
InChIKeyAYKJIMKSSZSWFM-UHFFFAOYSA-N
XLogP3.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-benzylsulfanyl-5-fluorophenyl)-4-hydroxyoxan-2-one?
The IUPAC name of 4-(3-benzylsulfanyl-5-fluorophenyl)-4-hydroxyoxan-2-one (CID 139818262) is 4-(3-benzylsulfanyl-5-fluorophenyl)-4-hydroxyoxan-2-one.
What is the SMILES notation for 4-(3-benzylsulfanyl-5-fluorophenyl)-4-hydroxyoxan-2-one?
The canonical SMILES for 4-(3-benzylsulfanyl-5-fluorophenyl)-4-hydroxyoxan-2-one is O=C1CC(O)(c2cc(F)cc(SCc3ccccc3)c2)CCO1.
What is the InChIKey of 4-(3-benzylsulfanyl-5-fluorophenyl)-4-hydroxyoxan-2-one?
The InChIKey is AYKJIMKSSZSWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FO3S/c19-15-8-14(18(21)6-7-22-17(20)11-18)9-16(10-15)23-12-13-4-2-1-3-5-13/h1-5,8-10,21H,6-7,11-12H2.
What are the key properties of 4-(3-benzylsulfanyl-5-fluorophenyl)-4-hydroxyoxan-2-one?
4-(3-benzylsulfanyl-5-fluorophenyl)-4-hydroxyoxan-2-one has a molecular weight of 332.40 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-benzylsulfanyl-5-fluorophenyl)-4-hydroxyoxan-2-one is sourced from PubChem (CID 139818262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).