2-(4-propan-2-ylsulfanylphenyl)propanoate

C12H15O2S- — CID 78422660

IUPAC2-(4-propan-2-ylsulfanylphenyl)propanoate
SMILESCC(C)Sc1ccc(C(C)C(=O)[O-])cc1
InChIInChI=1S/C12H16O2S/c1-8(2)15-11-6-4-10(5-7-11)9(3)12(13)14/h4-9H,1-3H3,(H,13,14)/p-1
InChIKeyROMJDXPPIZDMLO-UHFFFAOYSA-M
MW223.32 g/mol
LogP2.04
Rot. Bonds4

About 2-(4-propan-2-ylsulfanylphenyl)propanoate

2-(4-propan-2-ylsulfanylphenyl)propanoate (PubChem CID 78422660) has the molecular formula C12H15O2S- and a molecular weight of 223.32 g/mol. Its IUPAC name is 2-(4-propan-2-ylsulfanylphenyl)propanoate.

Molecular Properties

Compound Name2-(4-propan-2-ylsulfanylphenyl)propanoate
PubChem CID78422660
Molecular FormulaC12H15O2S-
Molecular Weight223.32 g/mol
Exact Mass223.08
IUPAC Name2-(4-propan-2-ylsulfanylphenyl)propanoate
SMILESCC(C)Sc1ccc(C(C)C(=O)[O-])cc1
InChIInChI=1S/C12H16O2S/c1-8(2)15-11-6-4-10(5-7-11)9(3)12(13)14/h4-9H,1-3H3,(H,13,14)/p-1
InChIKeyROMJDXPPIZDMLO-UHFFFAOYSA-M
XLogP2.04
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

disodium;2-(4-oxidophenyl)propanoate
CID 171474664
(2R)-2-(4-fluorophenyl)propanoate
CID 7005039
(1S)-1-(4-propan-2-ylsulfanylphenyl)ethanol
CID 78951591
azanium 2-phenylpropanoate
CID 146635852
bis(4-propan-2-ylsulfanylphenyl)methanone
CID 134098559
cesium 2-phenylpropanoate
CID 23721405
sodium 2-(6-methylsulfanylnaphthalen-2-yl)propanoate
CID 70590428
2-(4-propan-2-ylsulfanylphenyl)butanoic acid
CID 16640883
2,3-diamino-3-(4-propan-2-ylsulfanylphenyl)propanoic acid
CID 116942259
4-(dimethylamino)-4-(4-propan-2-ylsulfanylphenyl)butan-2-one
CID 116910553
3-bromo-1-(4-propan-2-ylsulfanylphenyl)propane-1,2-dione
CID 116822764
(4-propan-2-ylsulfanylphenyl)carbamic acid
CID 115170656

Frequently Asked Questions

What is the IUPAC name of 2-(4-propan-2-ylsulfanylphenyl)propanoate?
The IUPAC name of 2-(4-propan-2-ylsulfanylphenyl)propanoate (CID 78422660) is 2-(4-propan-2-ylsulfanylphenyl)propanoate.
What is the SMILES notation for 2-(4-propan-2-ylsulfanylphenyl)propanoate?
The canonical SMILES for 2-(4-propan-2-ylsulfanylphenyl)propanoate is CC(C)Sc1ccc(C(C)C(=O)[O-])cc1.
What is the InChIKey of 2-(4-propan-2-ylsulfanylphenyl)propanoate?
The InChIKey is ROMJDXPPIZDMLO-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H16O2S/c1-8(2)15-11-6-4-10(5-7-11)9(3)12(13)14/h4-9H,1-3H3,(H,13,14)/p-1.
What are the key properties of 2-(4-propan-2-ylsulfanylphenyl)propanoate?
2-(4-propan-2-ylsulfanylphenyl)propanoate has a molecular weight of 223.32 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-ylsulfanylphenyl)propanoate is sourced from PubChem (CID 78422660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).