4-[4-[methyl(propan-2-yl)amino]sulfanylphenyl]benzoic acid

C17H19NO2S — CID 143120167

IUPAC4-[4-[methyl(propan-2-yl)amino]sulfanylphenyl]benzoic acid
SMILESCC(C)N(C)Sc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C17H19NO2S/c1-12(2)18(3)21-16-10-8-14(9-11-16)13-4-6-15(7-5-13)17(19)20/h4-12H,1-3H3,(H,19,20)
InChIKeyPFGBSKQXAGXELU-UHFFFAOYSA-N
MW301.41 g/mol
LogP4.40
Rot. Bonds5

About 4-[4-[methyl(propan-2-yl)amino]sulfanylphenyl]benzoic acid

4-[4-[methyl(propan-2-yl)amino]sulfanylphenyl]benzoic acid (PubChem CID 143120167) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is 4-[4-[methyl(propan-2-yl)amino]sulfanylphenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[methyl(propan-2-yl)amino]sulfanylphenyl]benzoic acid
PubChem CID143120167
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name4-[4-[methyl(propan-2-yl)amino]sulfanylphenyl]benzoic acid
SMILESCC(C)N(C)Sc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C17H19NO2S/c1-12(2)18(3)21-16-10-8-14(9-11-16)13-4-6-15(7-5-13)17(19)20/h4-12H,1-3H3,(H,19,20)
InChIKeyPFGBSKQXAGXELU-UHFFFAOYSA-N
XLogP4.40
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane-1,1-diol;terephthalic acid
CID 68971815
4-[(4-methylphenyl)disulfanyl]benzoic acid
CID 137384713
4-(3-oxobutan-2-ylsulfanyl)benzoic acid
CID 82365754
4-(2-methylpropylsulfanyl)benzoic acid
CID 16793794
bis(N,N-dimethylformamide);4-[4-[1,2,2-tris[4-(4-carboxyphenyl)phenyl]ethenyl]phenyl]benzoic acid
CID 139185869
ethane;4-(4-hydroxyphenyl)benzoic acid
CID 91010322
4-[4-[4-(1-hydroxyethyl)phenyl]-N-[4-[4-(1-hydroxyethyl)phenyl]phenyl]anilino]benzoic acid
CID 122508574
4-(4-butylsulfanylphenyl)benzoic acid
CID 70387556
4-[4-(3-methyl-2-oxobutyl)phenyl]benzoic acid
CID 82541056
terephthalic acid
CID 160582437
4-[5-methyl-2-[methyl(propan-2-yl)amino]-1,3-thiazol-4-yl]benzoic acid
CID 58256895
4-[6-[1-(dimethylamino)-1-oxopropan-2-yl]oxynaphthalen-2-yl]benzoic acid
CID 172666229

Frequently Asked Questions

What is the IUPAC name of 4-[4-[methyl(propan-2-yl)amino]sulfanylphenyl]benzoic acid?
The IUPAC name of 4-[4-[methyl(propan-2-yl)amino]sulfanylphenyl]benzoic acid (CID 143120167) is 4-[4-[methyl(propan-2-yl)amino]sulfanylphenyl]benzoic acid.
What is the SMILES notation for 4-[4-[methyl(propan-2-yl)amino]sulfanylphenyl]benzoic acid?
The canonical SMILES for 4-[4-[methyl(propan-2-yl)amino]sulfanylphenyl]benzoic acid is CC(C)N(C)Sc1ccc(-c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[4-[methyl(propan-2-yl)amino]sulfanylphenyl]benzoic acid?
The InChIKey is PFGBSKQXAGXELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-12(2)18(3)21-16-10-8-14(9-11-16)13-4-6-15(7-5-13)17(19)20/h4-12H,1-3H3,(H,19,20).
What are the key properties of 4-[4-[methyl(propan-2-yl)amino]sulfanylphenyl]benzoic acid?
4-[4-[methyl(propan-2-yl)amino]sulfanylphenyl]benzoic acid has a molecular weight of 301.41 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[methyl(propan-2-yl)amino]sulfanylphenyl]benzoic acid is sourced from PubChem (CID 143120167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).