(2R)-2-(4-tert-butylphenyl)sulfanylpropanoate

C13H17O2S- — CID 9484202

IUPAC(2R)-2-(4-tert-butylphenyl)sulfanylpropanoate
SMILESC[C@@H](Sc1ccc(C(C)(C)C)cc1)C(=O)[O-]
InChIInChI=1S/C13H18O2S/c1-9(12(14)15)16-11-7-5-10(6-8-11)13(2,3)4/h5-9H,1-4H3,(H,14,15)/p-1/t9-/m1/s1
InChIKeyYBSYBIUFIDWBQM-SECBINFHSA-M
MW237.34 g/mol
LogP2.21
Rot. Bonds3

About (2R)-2-(4-tert-butylphenyl)sulfanylpropanoate

(2R)-2-(4-tert-butylphenyl)sulfanylpropanoate (PubChem CID 9484202) has the molecular formula C13H17O2S- and a molecular weight of 237.34 g/mol. Its IUPAC name is (2R)-2-(4-tert-butylphenyl)sulfanylpropanoate.

Molecular Properties

Compound Name(2R)-2-(4-tert-butylphenyl)sulfanylpropanoate
PubChem CID9484202
Molecular FormulaC13H17O2S-
Molecular Weight237.34 g/mol
Exact Mass237.10
IUPAC Name(2R)-2-(4-tert-butylphenyl)sulfanylpropanoate
SMILESC[C@@H](Sc1ccc(C(C)(C)C)cc1)C(=O)[O-]
InChIInChI=1S/C13H18O2S/c1-9(12(14)15)16-11-7-5-10(6-8-11)13(2,3)4/h5-9H,1-4H3,(H,14,15)/p-1/t9-/m1/s1
InChIKeyYBSYBIUFIDWBQM-SECBINFHSA-M
XLogP2.21
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-phenylsulfanylpropanoate
CID 7127744
potassium 2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropanoate
CID 23687694
(2R)-N-(4-tert-butylphenyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 6927703
2-[4-[bis(2-hydroxyethyl)amino]phenyl]sulfanylpropanoate
CID 57355889
(2S)-2-[[5-[[(4-tert-butylbenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
CID 7502260
4-[[(2S)-2-(4-tert-butylphenyl)sulfanylpropanoyl]amino]benzamide
CID 7847449
2-(4-tert-butylphenyl)sulfanyl-3-hydroxypropanoic acid
CID 60861617
1-tert-butyl-4-[fluoro(fluoro)methyl]sulfanylbenzene
CID 172516417
magnesium 4-tert-butylbenzoate
CID 21117899
2-(4-tert-butylphenoxy)propanoate
CID 71431991
2-(4-tert-butylphenyl)-2,3-dimethylbutanoyl chloride
CID 117048087
magnesium;4-tert-butylbenzoate;hydroxide
CID 139776214

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-tert-butylphenyl)sulfanylpropanoate?
The IUPAC name of (2R)-2-(4-tert-butylphenyl)sulfanylpropanoate (CID 9484202) is (2R)-2-(4-tert-butylphenyl)sulfanylpropanoate.
What is the SMILES notation for (2R)-2-(4-tert-butylphenyl)sulfanylpropanoate?
The canonical SMILES for (2R)-2-(4-tert-butylphenyl)sulfanylpropanoate is C[C@@H](Sc1ccc(C(C)(C)C)cc1)C(=O)[O-].
What is the InChIKey of (2R)-2-(4-tert-butylphenyl)sulfanylpropanoate?
The InChIKey is YBSYBIUFIDWBQM-SECBINFHSA-M. The full InChI is InChI=1S/C13H18O2S/c1-9(12(14)15)16-11-7-5-10(6-8-11)13(2,3)4/h5-9H,1-4H3,(H,14,15)/p-1/t9-/m1/s1.
What are the key properties of (2R)-2-(4-tert-butylphenyl)sulfanylpropanoate?
(2R)-2-(4-tert-butylphenyl)sulfanylpropanoate has a molecular weight of 237.34 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-tert-butylphenyl)sulfanylpropanoate is sourced from PubChem (CID 9484202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).