2-(4-butan-2-ylphenyl)sulfanylpropanoic acid

C13H18O2S — CID 116852395

IUPAC2-(4-butan-2-ylphenyl)sulfanylpropanoic acid
SMILESCCC(C)c1ccc(SC(C)C(=O)O)cc1
InChIInChI=1S/C13H18O2S/c1-4-9(2)11-5-7-12(8-6-11)16-10(3)13(14)15/h5-10H,4H2,1-3H3,(H,14,15)
InChIKeyKVQZKXZGRFVEET-UHFFFAOYSA-N
MW238.35 g/mol
LogP3.77
Rot. Bonds5

About 2-(4-butan-2-ylphenyl)sulfanylpropanoic acid

2-(4-butan-2-ylphenyl)sulfanylpropanoic acid (PubChem CID 116852395) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is 2-(4-butan-2-ylphenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-(4-butan-2-ylphenyl)sulfanylpropanoic acid
PubChem CID116852395
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name2-(4-butan-2-ylphenyl)sulfanylpropanoic acid
SMILESCCC(C)c1ccc(SC(C)C(=O)O)cc1
InChIInChI=1S/C13H18O2S/c1-4-9(2)11-5-7-12(8-6-11)16-10(3)13(14)15/h5-10H,4H2,1-3H3,(H,14,15)
InChIKeyKVQZKXZGRFVEET-UHFFFAOYSA-N
XLogP3.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-ethylsulfanylphenyl)sulfanylpropanoic acid
CID 116852440
2-(4-fluorophenyl)sulfanylpropanoic acid
CID 11820095
2-(4-acetylphenyl)sulfanylpropanoic acid
CID 43627889
2-(4-propan-2-ylsulfanylphenyl)butanoic acid
CID 16640883
2-(4-formylphenyl)sulfanylpropanoic acid
CID 112704101
2-[4-(1-hydroxyethyl)phenyl]sulfanylbutanoic acid
CID 64661810
2-(4-cyanophenyl)sulfanylpropanoic acid
CID 43188327
1-butan-2-yl-4-methylsulfanylbenzene;ethane
CID 143774583
2-[(4-butan-2-ylphenyl)methyl]butanoic acid
CID 116930604
(2R)-2-[(4-butan-2-ylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 79009568
benzyl carbamate;2-phenylsulfanylpropanoic acid
CID 18690490
3-(4-butan-2-ylphenyl)-3,3-difluoropropanoic acid
CID 116838338

Frequently Asked Questions

What is the IUPAC name of 2-(4-butan-2-ylphenyl)sulfanylpropanoic acid?
The IUPAC name of 2-(4-butan-2-ylphenyl)sulfanylpropanoic acid (CID 116852395) is 2-(4-butan-2-ylphenyl)sulfanylpropanoic acid.
What is the SMILES notation for 2-(4-butan-2-ylphenyl)sulfanylpropanoic acid?
The canonical SMILES for 2-(4-butan-2-ylphenyl)sulfanylpropanoic acid is CCC(C)c1ccc(SC(C)C(=O)O)cc1.
What is the InChIKey of 2-(4-butan-2-ylphenyl)sulfanylpropanoic acid?
The InChIKey is KVQZKXZGRFVEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-4-9(2)11-5-7-12(8-6-11)16-10(3)13(14)15/h5-10H,4H2,1-3H3,(H,14,15).
What are the key properties of 2-(4-butan-2-ylphenyl)sulfanylpropanoic acid?
2-(4-butan-2-ylphenyl)sulfanylpropanoic acid has a molecular weight of 238.35 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butan-2-ylphenyl)sulfanylpropanoic acid is sourced from PubChem (CID 116852395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).