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

C17H16FO2S- — CID 6947847

IUPAC2-[4-fluoro-2-(4-propan-2-ylphenyl)sulfanylphenyl]acetate
SMILESCC(C)c1ccc(Sc2cc(F)ccc2CC(=O)[O-])cc1
InChIInChI=1S/C17H17FO2S/c1-11(2)12-4-7-15(8-5-12)21-16-10-14(18)6-3-13(16)9-17(19)20/h3-8,10-11H,9H2,1-2H3,(H,19,20)/p-1
InChIKeyUCCBKHXVPJAIEI-UHFFFAOYSA-M
MW303.38 g/mol
LogP3.39
Rot. Bonds5

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

2-[4-fluoro-2-(4-propan-2-ylphenyl)sulfanylphenyl]acetate (PubChem CID 6947847) has the molecular formula C17H16FO2S- and a molecular weight of 303.38 g/mol. Its IUPAC name is 2-[4-fluoro-2-(4-propan-2-ylphenyl)sulfanylphenyl]acetate.

Molecular Properties

Compound Name2-[4-fluoro-2-(4-propan-2-ylphenyl)sulfanylphenyl]acetate
PubChem CID6947847
Molecular FormulaC17H16FO2S-
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name2-[4-fluoro-2-(4-propan-2-ylphenyl)sulfanylphenyl]acetate
SMILESCC(C)c1ccc(Sc2cc(F)ccc2CC(=O)[O-])cc1
InChIInChI=1S/C17H17FO2S/c1-11(2)12-4-7-15(8-5-12)21-16-10-14(18)6-3-13(16)9-17(19)20/h3-8,10-11H,9H2,1-2H3,(H,19,20)/p-1
InChIKeyUCCBKHXVPJAIEI-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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Related Compounds

Sulindac Sulfide
CID 5352624
2-(3''-Ethylsulfanyl-biphenyl-4-yl)-propionic acid
CID 9817355
Acetic acid, (o-(phenylthio)phenyl)-
CID 15211
Benzeneacetic acid, alpha-methyl-2-(phenylthio)-
CID 3041924
2-[2-[4-(4-Fluorophenyl)phenyl]sulfonylphenyl]acetic acid
CID 71602248
{5-Fluoro-2-[(4-isopropylphenyl)sulfanyl]phenyl}acetic acid
CID 826460
Dibenzo(b,f)thiepin-10-carboxylic acid, 10,11-dihydro-
CID 55584
Benzeneacetic acid, alpha-methyl-4-((1-methylethyl)thio)-
CID 3075986
2-Phenyl-2-{[4-(propan-2-yl)phenyl]sulfanyl}acetic acid
CID 22681959
5-Fluoro-2-methyl-1-(p-methylthiobenzylidene)-3-indenyl acetic acid
CID 6034911
(+/-)-2-[2-(Biphenyl-4-sulfonyl)phenyl]propionic Acid
CID 44479702
2-[6-fluoro-2-methyl-3-[[4-[(R)-methylsulfinyl]phenyl]methyl]-3H-inden-1-yl]acetate
CID 72199338

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-2-(4-propan-2-ylphenyl)sulfanylphenyl]acetate?
The IUPAC name of 2-[4-fluoro-2-(4-propan-2-ylphenyl)sulfanylphenyl]acetate (CID 6947847) is 2-[4-fluoro-2-(4-propan-2-ylphenyl)sulfanylphenyl]acetate.
What is the SMILES notation for 2-[4-fluoro-2-(4-propan-2-ylphenyl)sulfanylphenyl]acetate?
The canonical SMILES for 2-[4-fluoro-2-(4-propan-2-ylphenyl)sulfanylphenyl]acetate is CC(C)c1ccc(Sc2cc(F)ccc2CC(=O)[O-])cc1.
What is the InChIKey of 2-[4-fluoro-2-(4-propan-2-ylphenyl)sulfanylphenyl]acetate?
The InChIKey is UCCBKHXVPJAIEI-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H17FO2S/c1-11(2)12-4-7-15(8-5-12)21-16-10-14(18)6-3-13(16)9-17(19)20/h3-8,10-11H,9H2,1-2H3,(H,19,20)/p-1.
What are the key properties of 2-[4-fluoro-2-(4-propan-2-ylphenyl)sulfanylphenyl]acetate?
2-[4-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-[4-fluoro-2-(4-propan-2-ylphenyl)sulfanylphenyl]acetate is sourced from PubChem (CID 6947847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).