4-(4-butylsulfanylphenyl)benzoic acid

C17H18O2S — CID 70387556

IUPAC4-(4-butylsulfanylphenyl)benzoic acid
SMILESCCCCSc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C17H18O2S/c1-2-3-12-20-16-10-8-14(9-11-16)13-4-6-15(7-5-13)17(18)19/h4-11H,2-3,12H2,1H3,(H,18,19)
InChIKeyLYFNVXKTPYSJSB-UHFFFAOYSA-N
MW286.40 g/mol
LogP4.94
Rot. Bonds6

About 4-(4-butylsulfanylphenyl)benzoic acid

4-(4-butylsulfanylphenyl)benzoic acid (PubChem CID 70387556) has the molecular formula C17H18O2S and a molecular weight of 286.40 g/mol. Its IUPAC name is 4-(4-butylsulfanylphenyl)benzoic acid.

Molecular Properties

Compound Name4-(4-butylsulfanylphenyl)benzoic acid
PubChem CID70387556
Molecular FormulaC17H18O2S
Molecular Weight286.40 g/mol
Exact Mass286.10
IUPAC Name4-(4-butylsulfanylphenyl)benzoic acid
SMILESCCCCSc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C17H18O2S/c1-2-3-12-20-16-10-8-14(9-11-16)13-4-6-15(7-5-13)17(18)19/h4-11H,2-3,12H2,1H3,(H,18,19)
InChIKeyLYFNVXKTPYSJSB-UHFFFAOYSA-N
XLogP4.94
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(4-butylsulfanylphenyl)benzoic 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

4-[4-(4-carboxyphenyl)sulfanylbutylsulfanyl]benzoic acid
CID 101056117
1-[4-(4-octylsulfanylphenyl)phenyl]ethanone
CID 70461281
[4-(4-pentylsulfanylphenyl)phenyl] 4-(4-pentylsulfanylphenyl)benzoate
CID 70387521
[4-(4-decylsulfanylphenyl)phenyl] 4-(4-octylsulfanylphenyl)benzoate
CID 70387911
1-(4-butylsulfanylphenyl)-2,2-dihydroxyethanone
CID 3040870
1-hexylsulfanyl-4-(4-undecylsulfanylphenyl)benzene
CID 70387626
4-[4-(diethylamino)-4-oxobutyl]sulfanylbenzoic acid
CID 43169843
4-(4-pentylsulfanylphenyl)phenol
CID 70386917
4-(3-phenylpropylsulfanyl)benzoic acid
CID 22487003
S-[4-(4-decylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-heptylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-hexylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-nonylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-octylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-pentylsulfanylphenyl)phenyl] octanethioate
CID 173395530
[4-(4-octylsulfanylphenyl)phenyl] carbonochloridate
CID 88626072
4-(4-butylphenyl)benzoic acid;ethane
CID 144633228

Frequently Asked Questions

What is the IUPAC name of 4-(4-butylsulfanylphenyl)benzoic acid?
The IUPAC name of 4-(4-butylsulfanylphenyl)benzoic acid (CID 70387556) is 4-(4-butylsulfanylphenyl)benzoic acid.
What is the SMILES notation for 4-(4-butylsulfanylphenyl)benzoic acid?
The canonical SMILES for 4-(4-butylsulfanylphenyl)benzoic acid is CCCCSc1ccc(-c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-(4-butylsulfanylphenyl)benzoic acid?
The InChIKey is LYFNVXKTPYSJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2S/c1-2-3-12-20-16-10-8-14(9-11-16)13-4-6-15(7-5-13)17(18)19/h4-11H,2-3,12H2,1H3,(H,18,19).
What are the key properties of 4-(4-butylsulfanylphenyl)benzoic acid?
4-(4-butylsulfanylphenyl)benzoic acid has a molecular weight of 286.40 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butylsulfanylphenyl)benzoic acid is sourced from PubChem (CID 70387556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).