(2S)-3-(2-phenylsulfanylphenyl)-2-propan-2-yloxypropanoic acid

C18H20O3S — CID 100549910

IUPAC(2S)-3-(2-phenylsulfanylphenyl)-2-propan-2-yloxypropanoic acid
SMILESCC(C)O[C@@H](Cc1ccccc1Sc1ccccc1)C(=O)O
InChIInChI=1S/C18H20O3S/c1-13(2)21-16(18(19)20)12-14-8-6-7-11-17(14)22-15-9-4-3-5-10-15/h3-11,13,16H,12H2,1-2H3,(H,19,20)/t16-/m0/s1
InChIKeyDGUZAUVFGJUJKW-INIZCTEOSA-N
MW316.42 g/mol
LogP4.26
Rot. Bonds7

About (2S)-3-(2-phenylsulfanylphenyl)-2-propan-2-yloxypropanoic acid

(2S)-3-(2-phenylsulfanylphenyl)-2-propan-2-yloxypropanoic acid (PubChem CID 100549910) has the molecular formula C18H20O3S and a molecular weight of 316.42 g/mol. Its IUPAC name is (2S)-3-(2-phenylsulfanylphenyl)-2-propan-2-yloxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-(2-phenylsulfanylphenyl)-2-propan-2-yloxypropanoic acid
PubChem CID100549910
Molecular FormulaC18H20O3S
Molecular Weight316.42 g/mol
Exact Mass316.11
IUPAC Name(2S)-3-(2-phenylsulfanylphenyl)-2-propan-2-yloxypropanoic acid
SMILESCC(C)O[C@@H](Cc1ccccc1Sc1ccccc1)C(=O)O
InChIInChI=1S/C18H20O3S/c1-13(2)21-16(18(19)20)12-14-8-6-7-11-17(14)22-15-9-4-3-5-10-15/h3-11,13,16H,12H2,1-2H3,(H,19,20)/t16-/m0/s1
InChIKeyDGUZAUVFGJUJKW-INIZCTEOSA-N
XLogP4.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methoxy-3-(2-phenylsulfanylphenyl)propanoic acid
CID 133239287
(2S)-2-(4-methoxyphenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid
CID 100549683
(2S)-2-(4-methylphenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid
CID 100549442
(2R)-2-(3,4-dimethylphenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid
CID 100549730
(2S)-2-(4-chlorophenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid
CID 100549506
(2R)-2-bromo-3-(2-phenylsulfanylphenyl)propanoic acid
CID 100523970
2-naphthalen-1-yloxy-3-(2-phenylsulfanylphenyl)propanoic acid
CID 133241337
(2R)-3-(2-ethoxyphenyl)-2-propan-2-yloxypropanoic acid
CID 100543995
(2S)-2-(diethylamino)-3-(2-phenylsulfanylphenyl)propanoic acid
CID 100553982
3-(2-phenylsulfanylphenyl)propanoic acid
CID 12551986
(2R)-3-(2-phenylsulfanylphenyl)-2-pyrrolidin-1-ylpropanoic acid
CID 100554006
(2S)-3-(2-phenylsulfanylphenyl)-2-piperidin-1-ylpropanoic acid
CID 100554036

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2-phenylsulfanylphenyl)-2-propan-2-yloxypropanoic acid?
The IUPAC name of (2S)-3-(2-phenylsulfanylphenyl)-2-propan-2-yloxypropanoic acid (CID 100549910) is (2S)-3-(2-phenylsulfanylphenyl)-2-propan-2-yloxypropanoic acid.
What is the SMILES notation for (2S)-3-(2-phenylsulfanylphenyl)-2-propan-2-yloxypropanoic acid?
The canonical SMILES for (2S)-3-(2-phenylsulfanylphenyl)-2-propan-2-yloxypropanoic acid is CC(C)O[C@@H](Cc1ccccc1Sc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-3-(2-phenylsulfanylphenyl)-2-propan-2-yloxypropanoic acid?
The InChIKey is DGUZAUVFGJUJKW-INIZCTEOSA-N. The full InChI is InChI=1S/C18H20O3S/c1-13(2)21-16(18(19)20)12-14-8-6-7-11-17(14)22-15-9-4-3-5-10-15/h3-11,13,16H,12H2,1-2H3,(H,19,20)/t16-/m0/s1.
What are the key properties of (2S)-3-(2-phenylsulfanylphenyl)-2-propan-2-yloxypropanoic acid?
(2S)-3-(2-phenylsulfanylphenyl)-2-propan-2-yloxypropanoic acid has a molecular weight of 316.42 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2-phenylsulfanylphenyl)-2-propan-2-yloxypropanoic acid is sourced from PubChem (CID 100549910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).