2-[5-fluoro-2-(4-propan-2-ylphenyl)sulfanylphenyl]acetate

C17H16FO2S- — CID 6947731

IUPAC2-[5-fluoro-2-(4-propan-2-ylphenyl)sulfanylphenyl]acetate
SMILESCC(C)c1ccc(Sc2ccc(F)cc2CC(=O)[O-])cc1
InChIInChI=1S/C17H17FO2S/c1-11(2)12-3-6-15(7-4-12)21-16-8-5-14(18)9-13(16)10-17(19)20/h3-9,11H,10H2,1-2H3,(H,19,20)/p-1
InChIKeyQPNAHWPKIIHDRM-UHFFFAOYSA-M
MW303.38 g/mol
LogP3.39
Rot. Bonds5

About 2-[5-fluoro-2-(4-propan-2-ylphenyl)sulfanylphenyl]acetate

2-[5-fluoro-2-(4-propan-2-ylphenyl)sulfanylphenyl]acetate (PubChem CID 6947731) has the molecular formula C17H16FO2S- and a molecular weight of 303.38 g/mol. Its IUPAC name is 2-[5-fluoro-2-(4-propan-2-ylphenyl)sulfanylphenyl]acetate.

Molecular Properties

Compound Name2-[5-fluoro-2-(4-propan-2-ylphenyl)sulfanylphenyl]acetate
PubChem CID6947731
Molecular FormulaC17H16FO2S-
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name2-[5-fluoro-2-(4-propan-2-ylphenyl)sulfanylphenyl]acetate
SMILESCC(C)c1ccc(Sc2ccc(F)cc2CC(=O)[O-])cc1
InChIInChI=1S/C17H17FO2S/c1-11(2)12-3-6-15(7-4-12)21-16-8-5-14(18)9-13(16)10-17(19)20/h3-9,11H,10H2,1-2H3,(H,19,20)/p-1
InChIKeyQPNAHWPKIIHDRM-UHFFFAOYSA-M
XLogP3.39
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-(4-propan-2-ylphenyl)sulfanylphenyl]acetate?
The IUPAC name of 2-[5-fluoro-2-(4-propan-2-ylphenyl)sulfanylphenyl]acetate (CID 6947731) is 2-[5-fluoro-2-(4-propan-2-ylphenyl)sulfanylphenyl]acetate.
What is the SMILES notation for 2-[5-fluoro-2-(4-propan-2-ylphenyl)sulfanylphenyl]acetate?
The canonical SMILES for 2-[5-fluoro-2-(4-propan-2-ylphenyl)sulfanylphenyl]acetate is CC(C)c1ccc(Sc2ccc(F)cc2CC(=O)[O-])cc1.
What is the InChIKey of 2-[5-fluoro-2-(4-propan-2-ylphenyl)sulfanylphenyl]acetate?
The InChIKey is QPNAHWPKIIHDRM-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H17FO2S/c1-11(2)12-3-6-15(7-4-12)21-16-8-5-14(18)9-13(16)10-17(19)20/h3-9,11H,10H2,1-2H3,(H,19,20)/p-1.
What are the key properties of 2-[5-fluoro-2-(4-propan-2-ylphenyl)sulfanylphenyl]acetate?
2-[5-fluoro-2-(4-propan-2-ylphenyl)sulfanylphenyl]acetate has a molecular weight of 303.38 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-(4-propan-2-ylphenyl)sulfanylphenyl]acetate is sourced from PubChem (CID 6947731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).