2-(3,4-difluorophenyl)sulfanyl-1-(4-methoxyphenyl)propan-1-one

C16H14F2O2S — CID 43224954

IUPAC2-(3,4-difluorophenyl)sulfanyl-1-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(C(=O)C(C)Sc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C16H14F2O2S/c1-10(21-13-7-8-14(17)15(18)9-13)16(19)11-3-5-12(20-2)6-4-11/h3-10H,1-2H3
InChIKeyQSMGHRVLIUEDNW-UHFFFAOYSA-N
MW308.35 g/mol
LogP4.34
Rot. Bonds5

About 2-(3,4-difluorophenyl)sulfanyl-1-(4-methoxyphenyl)propan-1-one

2-(3,4-difluorophenyl)sulfanyl-1-(4-methoxyphenyl)propan-1-one (PubChem CID 43224954) has the molecular formula C16H14F2O2S and a molecular weight of 308.35 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)sulfanyl-1-(4-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)sulfanyl-1-(4-methoxyphenyl)propan-1-one
PubChem CID43224954
Molecular FormulaC16H14F2O2S
Molecular Weight308.35 g/mol
Exact Mass308.07
IUPAC Name2-(3,4-difluorophenyl)sulfanyl-1-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(C(=O)C(C)Sc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C16H14F2O2S/c1-10(21-13-7-8-14(17)15(18)9-13)16(19)11-3-5-12(20-2)6-4-11/h3-10H,1-2H3
InChIKeyQSMGHRVLIUEDNW-UHFFFAOYSA-N
XLogP4.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)sulfanyl-1-(4-methoxyphenyl)propan-1-one?
The IUPAC name of 2-(3,4-difluorophenyl)sulfanyl-1-(4-methoxyphenyl)propan-1-one (CID 43224954) is 2-(3,4-difluorophenyl)sulfanyl-1-(4-methoxyphenyl)propan-1-one.
What is the SMILES notation for 2-(3,4-difluorophenyl)sulfanyl-1-(4-methoxyphenyl)propan-1-one?
The canonical SMILES for 2-(3,4-difluorophenyl)sulfanyl-1-(4-methoxyphenyl)propan-1-one is COc1ccc(C(=O)C(C)Sc2ccc(F)c(F)c2)cc1.
What is the InChIKey of 2-(3,4-difluorophenyl)sulfanyl-1-(4-methoxyphenyl)propan-1-one?
The InChIKey is QSMGHRVLIUEDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2O2S/c1-10(21-13-7-8-14(17)15(18)9-13)16(19)11-3-5-12(20-2)6-4-11/h3-10H,1-2H3.
What are the key properties of 2-(3,4-difluorophenyl)sulfanyl-1-(4-methoxyphenyl)propan-1-one?
2-(3,4-difluorophenyl)sulfanyl-1-(4-methoxyphenyl)propan-1-one has a molecular weight of 308.35 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)sulfanyl-1-(4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 43224954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).