1-(3-fluorophenyl)sulfanyl-4-(oxolan-2-yl)butan-2-one

C14H17FO2S — CID 66070193

IUPAC1-(3-fluorophenyl)sulfanyl-4-(oxolan-2-yl)butan-2-one
SMILESO=C(CCC1CCCO1)CSc1cccc(F)c1
InChIInChI=1S/C14H17FO2S/c15-11-3-1-5-14(9-11)18-10-12(16)6-7-13-4-2-8-17-13/h1,3,5,9,13H,2,4,6-8,10H2
InChIKeyVBZMXTIXOCYXAC-UHFFFAOYSA-N
MW268.35 g/mol
LogP3.45
Rot. Bonds6

About 1-(3-fluorophenyl)sulfanyl-4-(oxolan-2-yl)butan-2-one

1-(3-fluorophenyl)sulfanyl-4-(oxolan-2-yl)butan-2-one (PubChem CID 66070193) has the molecular formula C14H17FO2S and a molecular weight of 268.35 g/mol. Its IUPAC name is 1-(3-fluorophenyl)sulfanyl-4-(oxolan-2-yl)butan-2-one.

Molecular Properties

Compound Name1-(3-fluorophenyl)sulfanyl-4-(oxolan-2-yl)butan-2-one
PubChem CID66070193
Molecular FormulaC14H17FO2S
Molecular Weight268.35 g/mol
Exact Mass268.09
IUPAC Name1-(3-fluorophenyl)sulfanyl-4-(oxolan-2-yl)butan-2-one
SMILESO=C(CCC1CCCO1)CSc1cccc(F)c1
InChIInChI=1S/C14H17FO2S/c15-11-3-1-5-14(9-11)18-10-12(16)6-7-13-4-2-8-17-13/h1,3,5,9,13H,2,4,6-8,10H2
InChIKeyVBZMXTIXOCYXAC-UHFFFAOYSA-N
XLogP3.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)sulfanyl-4-(oxolan-2-yl)butan-2-one?
The IUPAC name of 1-(3-fluorophenyl)sulfanyl-4-(oxolan-2-yl)butan-2-one (CID 66070193) is 1-(3-fluorophenyl)sulfanyl-4-(oxolan-2-yl)butan-2-one.
What is the SMILES notation for 1-(3-fluorophenyl)sulfanyl-4-(oxolan-2-yl)butan-2-one?
The canonical SMILES for 1-(3-fluorophenyl)sulfanyl-4-(oxolan-2-yl)butan-2-one is O=C(CCC1CCCO1)CSc1cccc(F)c1.
What is the InChIKey of 1-(3-fluorophenyl)sulfanyl-4-(oxolan-2-yl)butan-2-one?
The InChIKey is VBZMXTIXOCYXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO2S/c15-11-3-1-5-14(9-11)18-10-12(16)6-7-13-4-2-8-17-13/h1,3,5,9,13H,2,4,6-8,10H2.
What are the key properties of 1-(3-fluorophenyl)sulfanyl-4-(oxolan-2-yl)butan-2-one?
1-(3-fluorophenyl)sulfanyl-4-(oxolan-2-yl)butan-2-one has a molecular weight of 268.35 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)sulfanyl-4-(oxolan-2-yl)butan-2-one is sourced from PubChem (CID 66070193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).