4-(4-tert-butylphenyl)sulfanylbutanoic acid

C14H20O2S — CID 20986950

IUPAC4-(4-tert-butylphenyl)sulfanylbutanoic acid
SMILESCC(C)(C)c1ccc(SCCCC(=O)O)cc1
InChIInChI=1S/C14H20O2S/c1-14(2,3)11-6-8-12(9-7-11)17-10-4-5-13(15)16/h6-9H,4-5,10H2,1-3H3,(H,15,16)
InChIKeySOHRVYQWKHWIJW-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.94
Rot. Bonds5

About 4-(4-tert-butylphenyl)sulfanylbutanoic acid

4-(4-tert-butylphenyl)sulfanylbutanoic acid (PubChem CID 20986950) has the molecular formula C14H20O2S and a molecular weight of 252.38 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)sulfanylbutanoic acid.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)sulfanylbutanoic acid
PubChem CID20986950
Molecular FormulaC14H20O2S
Molecular Weight252.38 g/mol
Exact Mass252.12
IUPAC Name4-(4-tert-butylphenyl)sulfanylbutanoic acid
SMILESCC(C)(C)c1ccc(SCCCC(=O)O)cc1
InChIInChI=1S/C14H20O2S/c1-14(2,3)11-6-8-12(9-7-11)17-10-4-5-13(15)16/h6-9H,4-5,10H2,1-3H3,(H,15,16)
InChIKeySOHRVYQWKHWIJW-UHFFFAOYSA-N
XLogP3.94
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(4-tert-butylphenyl)sulfanylpentan-2-one
CID 43425963
11-[4-(trifluoromethyl)phenyl]sulfanylundecanoic acid
CID 68913121
1-tert-butyl-4-[2-(4-tert-butylphenyl)sulfanylethylsulfanyl]benzene
CID 12781251
4-[4-(3-carboxypropylsulfanyl)phenyl]-4-oxobutanoic acid
CID 82165396
3-(4-tert-butylphenyl)sulfanyl-1-phenylpropan-1-one
CID 116692222
4-(4-nitrophenyl)sulfanylbutanoic acid
CID 20986688
11-phenylsulfanylundecanoic acid
CID 4109674
6-(4-methoxyphenyl)sulfanylhexanoic acid
CID 24797502
4-(4-tert-butylphenyl)sulfanylbutyl-trimethylstannane
CID 12901380
1-tert-butyl-4-propylsulfanylbenzene
CID 86200196
7-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylheptanoic acid
CID 14796229
4-[4-(4-carboxyphenyl)sulfanylbutylsulfanyl]benzoic acid
CID 101056117

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)sulfanylbutanoic acid?
The IUPAC name of 4-(4-tert-butylphenyl)sulfanylbutanoic acid (CID 20986950) is 4-(4-tert-butylphenyl)sulfanylbutanoic acid.
What is the SMILES notation for 4-(4-tert-butylphenyl)sulfanylbutanoic acid?
The canonical SMILES for 4-(4-tert-butylphenyl)sulfanylbutanoic acid is CC(C)(C)c1ccc(SCCCC(=O)O)cc1.
What is the InChIKey of 4-(4-tert-butylphenyl)sulfanylbutanoic acid?
The InChIKey is SOHRVYQWKHWIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2S/c1-14(2,3)11-6-8-12(9-7-11)17-10-4-5-13(15)16/h6-9H,4-5,10H2,1-3H3,(H,15,16).
What are the key properties of 4-(4-tert-butylphenyl)sulfanylbutanoic acid?
4-(4-tert-butylphenyl)sulfanylbutanoic acid has a molecular weight of 252.38 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)sulfanylbutanoic acid is sourced from PubChem (CID 20986950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).