1-(3-fluorophenyl)sulfanyl-3-(oxan-4-yl)propan-2-one

C14H17FO2S — CID 66073090

IUPAC1-(3-fluorophenyl)sulfanyl-3-(oxan-4-yl)propan-2-one
SMILESO=C(CSc1cccc(F)c1)CC1CCOCC1
InChIInChI=1S/C14H17FO2S/c15-12-2-1-3-14(9-12)18-10-13(16)8-11-4-6-17-7-5-11/h1-3,9,11H,4-8,10H2
InChIKeyVRJYHOSSQCDHIQ-UHFFFAOYSA-N
MW268.35 g/mol
LogP3.30
Rot. Bonds5

About 1-(3-fluorophenyl)sulfanyl-3-(oxan-4-yl)propan-2-one

1-(3-fluorophenyl)sulfanyl-3-(oxan-4-yl)propan-2-one (PubChem CID 66073090) has the molecular formula C14H17FO2S and a molecular weight of 268.35 g/mol. Its IUPAC name is 1-(3-fluorophenyl)sulfanyl-3-(oxan-4-yl)propan-2-one.

Molecular Properties

Compound Name1-(3-fluorophenyl)sulfanyl-3-(oxan-4-yl)propan-2-one
PubChem CID66073090
Molecular FormulaC14H17FO2S
Molecular Weight268.35 g/mol
Exact Mass268.09
IUPAC Name1-(3-fluorophenyl)sulfanyl-3-(oxan-4-yl)propan-2-one
SMILESO=C(CSc1cccc(F)c1)CC1CCOCC1
InChIInChI=1S/C14H17FO2S/c15-12-2-1-3-14(9-12)18-10-13(16)8-11-4-6-17-7-5-11/h1-3,9,11H,4-8,10H2
InChIKeyVRJYHOSSQCDHIQ-UHFFFAOYSA-N
XLogP3.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 53.30
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-3-(oxan-4-yl)propan-2-one?
The IUPAC name of 1-(3-fluorophenyl)sulfanyl-3-(oxan-4-yl)propan-2-one (CID 66073090) is 1-(3-fluorophenyl)sulfanyl-3-(oxan-4-yl)propan-2-one.
What is the SMILES notation for 1-(3-fluorophenyl)sulfanyl-3-(oxan-4-yl)propan-2-one?
The canonical SMILES for 1-(3-fluorophenyl)sulfanyl-3-(oxan-4-yl)propan-2-one is O=C(CSc1cccc(F)c1)CC1CCOCC1.
What is the InChIKey of 1-(3-fluorophenyl)sulfanyl-3-(oxan-4-yl)propan-2-one?
The InChIKey is VRJYHOSSQCDHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO2S/c15-12-2-1-3-14(9-12)18-10-13(16)8-11-4-6-17-7-5-11/h1-3,9,11H,4-8,10H2.
What are the key properties of 1-(3-fluorophenyl)sulfanyl-3-(oxan-4-yl)propan-2-one?
1-(3-fluorophenyl)sulfanyl-3-(oxan-4-yl)propan-2-one has a molecular weight of 268.35 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)sulfanyl-3-(oxan-4-yl)propan-2-one is sourced from PubChem (CID 66073090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).