2-(1-tert-butylsulfanylethyl)benzoic acid

C13H18O2S — CID 175442834

IUPAC2-(1-tert-butylsulfanylethyl)benzoic acid
SMILESCC(SC(C)(C)C)c1ccccc1C(=O)O
InChIInChI=1S/C13H18O2S/c1-9(16-13(2,3)4)10-7-5-6-8-11(10)12(14)15/h5-9H,1-4H3,(H,14,15)
InChIKeyUFGDCMUSQCWZEH-UHFFFAOYSA-N
MW238.35 g/mol
LogP3.98
Rot. Bonds3

About 2-(1-tert-butylsulfanylethyl)benzoic acid

2-(1-tert-butylsulfanylethyl)benzoic acid (PubChem CID 175442834) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is 2-(1-tert-butylsulfanylethyl)benzoic acid.

Molecular Properties

Compound Name2-(1-tert-butylsulfanylethyl)benzoic acid
PubChem CID175442834
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name2-(1-tert-butylsulfanylethyl)benzoic acid
SMILESCC(SC(C)(C)C)c1ccccc1C(=O)O
InChIInChI=1S/C13H18O2S/c1-9(16-13(2,3)4)10-7-5-6-8-11(10)12(14)15/h5-9H,1-4H3,(H,14,15)
InChIKeyUFGDCMUSQCWZEH-UHFFFAOYSA-N
XLogP3.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1-hydroxy-2-methylpropyl)benzoic acid
CID 83388039
2-(1-amino-2-hydroxypropyl)benzoic acid
CID 55269220
2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]benzoic acid
CID 69196947
2-tert-butylperoxy-3-propan-2-ylbenzoic acid
CID 154159371
2-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid
CID 67299553
phthalic acid;hydrobromide
CID 71236392
2-(1-hydroxy-2-methylsulfanylethyl)benzoic acid
CID 115027921
3-amino-4-[1-(2-carboxyphenyl)ethyl]benzoic acid
CID 126718740
2-[(1R)-1,2-diaminoethyl]benzoic acid
CID 66516096
2-[hydroxy(methoxy)methyl]benzoic acid
CID 90208008
2-[1-(benzenesulfonyl)ethyl]benzoic acid
CID 5232707
2-[methoxy(methylsulfanyl)methyl]benzoic acid
CID 66599925

Frequently Asked Questions

What is the IUPAC name of 2-(1-tert-butylsulfanylethyl)benzoic acid?
The IUPAC name of 2-(1-tert-butylsulfanylethyl)benzoic acid (CID 175442834) is 2-(1-tert-butylsulfanylethyl)benzoic acid.
What is the SMILES notation for 2-(1-tert-butylsulfanylethyl)benzoic acid?
The canonical SMILES for 2-(1-tert-butylsulfanylethyl)benzoic acid is CC(SC(C)(C)C)c1ccccc1C(=O)O.
What is the InChIKey of 2-(1-tert-butylsulfanylethyl)benzoic acid?
The InChIKey is UFGDCMUSQCWZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-9(16-13(2,3)4)10-7-5-6-8-11(10)12(14)15/h5-9H,1-4H3,(H,14,15).
What are the key properties of 2-(1-tert-butylsulfanylethyl)benzoic acid?
2-(1-tert-butylsulfanylethyl)benzoic acid has a molecular weight of 238.35 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-tert-butylsulfanylethyl)benzoic acid is sourced from PubChem (CID 175442834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).