2-(4-tert-butylphenyl)sulfanyl-3-hydroxypropanoic acid

C13H18O3S — CID 60861617

IUPAC2-(4-tert-butylphenyl)sulfanyl-3-hydroxypropanoic acid
SMILESCC(C)(C)c1ccc(SC(CO)C(=O)O)cc1
InChIInChI=1S/C13H18O3S/c1-13(2,3)9-4-6-10(7-5-9)17-11(8-14)12(15)16/h4-7,11,14H,8H2,1-3H3,(H,15,16)
InChIKeyNRWKKSJOTJFIBF-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.52
Rot. Bonds4

About 2-(4-tert-butylphenyl)sulfanyl-3-hydroxypropanoic acid

2-(4-tert-butylphenyl)sulfanyl-3-hydroxypropanoic acid (PubChem CID 60861617) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)sulfanyl-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)sulfanyl-3-hydroxypropanoic acid
PubChem CID60861617
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name2-(4-tert-butylphenyl)sulfanyl-3-hydroxypropanoic acid
SMILESCC(C)(C)c1ccc(SC(CO)C(=O)O)cc1
InChIInChI=1S/C13H18O3S/c1-13(2,3)9-4-6-10(7-5-9)17-11(8-14)12(15)16/h4-7,11,14H,8H2,1-3H3,(H,15,16)
InChIKeyNRWKKSJOTJFIBF-UHFFFAOYSA-N
XLogP2.52
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(4-tert-butylphenyl)sulfanyl-3-hydroxypropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-hydroxy-2-(3-methylphenyl)sulfanylpropanoic acid
CID 61242350
4-(1-carboxy-3-methylbutyl)sulfanylbenzoic acid
CID 138533167
(2R)-2-(4-tert-butylphenyl)-3-hydroxypropanoic acid
CID 129412348
3-amino-3-(4-tert-butylphenyl)sulfanyl-2-methylpropan-1-ol
CID 70031872
(2R)-2-(4-tert-butylphenyl)sulfanylpropanoate
CID 9484202
(2R)-2-phenylsulfanylbutanoic acid
CID 10058517
2-[(4-tert-butylphenyl)methylsulfanyl]butanoic acid
CID 57355922
3-amino-2-(4-methylphenyl)sulfanylpropanoic acid
CID 64695641
2-(3,5-ditert-butylphenyl)sulfanyloctanoic acid
CID 21388438
2,3-bis[(4-carboxyphenyl)sulfanyl]butanedioic acid
CID 21236602
2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutanoic acid
CID 21449439
1-tert-butyl-4-[fluoro(fluoro)methyl]sulfanylbenzene
CID 172516417

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)sulfanyl-3-hydroxypropanoic acid?
The IUPAC name of 2-(4-tert-butylphenyl)sulfanyl-3-hydroxypropanoic acid (CID 60861617) is 2-(4-tert-butylphenyl)sulfanyl-3-hydroxypropanoic acid.
What is the SMILES notation for 2-(4-tert-butylphenyl)sulfanyl-3-hydroxypropanoic acid?
The canonical SMILES for 2-(4-tert-butylphenyl)sulfanyl-3-hydroxypropanoic acid is CC(C)(C)c1ccc(SC(CO)C(=O)O)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)sulfanyl-3-hydroxypropanoic acid?
The InChIKey is NRWKKSJOTJFIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c1-13(2,3)9-4-6-10(7-5-9)17-11(8-14)12(15)16/h4-7,11,14H,8H2,1-3H3,(H,15,16).
What are the key properties of 2-(4-tert-butylphenyl)sulfanyl-3-hydroxypropanoic acid?
2-(4-tert-butylphenyl)sulfanyl-3-hydroxypropanoic acid has a molecular weight of 254.35 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)sulfanyl-3-hydroxypropanoic acid is sourced from PubChem (CID 60861617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).