4-[4-[4-(dipropylamino)sulfanylphenyl]phenyl]butanoic acid

C22H29NO2S — CID 171550019

IUPAC4-[4-[4-(dipropylamino)sulfanylphenyl]phenyl]butanoic acid
SMILESCCCN(CCC)Sc1ccc(-c2ccc(CCCC(=O)O)cc2)cc1
InChIInChI=1S/C22H29NO2S/c1-3-16-23(17-4-2)26-21-14-12-20(13-15-21)19-10-8-18(9-11-19)6-5-7-22(24)25/h8-15H,3-7,16-17H2,1-2H3,(H,24,25)
InChIKeyYSHGCXJKWQSYLN-UHFFFAOYSA-N
MW371.55 g/mol
LogP5.89
Rot. Bonds11

About 4-[4-[4-(dipropylamino)sulfanylphenyl]phenyl]butanoic acid

4-[4-[4-(dipropylamino)sulfanylphenyl]phenyl]butanoic acid (PubChem CID 171550019) has the molecular formula C22H29NO2S and a molecular weight of 371.55 g/mol. Its IUPAC name is 4-[4-[4-(dipropylamino)sulfanylphenyl]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-[4-(dipropylamino)sulfanylphenyl]phenyl]butanoic acid
PubChem CID171550019
Molecular FormulaC22H29NO2S
Molecular Weight371.55 g/mol
Exact Mass371.19
IUPAC Name4-[4-[4-(dipropylamino)sulfanylphenyl]phenyl]butanoic acid
SMILESCCCN(CCC)Sc1ccc(-c2ccc(CCCC(=O)O)cc2)cc1
InChIInChI=1S/C22H29NO2S/c1-3-16-23(17-4-2)26-21-14-12-20(13-15-21)19-10-8-18(9-11-19)6-5-7-22(24)25/h8-15H,3-7,16-17H2,1-2H3,(H,24,25)
InChIKeyYSHGCXJKWQSYLN-UHFFFAOYSA-N
XLogP5.89
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.55
LogP ≤ 55.89
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

ethyl 4-[4-[4-(dipropylamino)sulfanylphenyl]phenyl]butanoate
CID 171550025
2,3-dihydroxypropyl 4-[4-[4-(dipropylamino)sulfanylphenyl]phenyl]butanoate
CID 171550021
3-[4-(4-heptylphenyl)phenyl]propanoic acid
CID 21182264
4-[4-(4-bromophenyl)phenyl]butanoic acid
CID 21437969
3-[4-(4-methylphenyl)butanoyl-propylamino]propanoic acid
CID 82326079
4-[4-[4-(5-pentylpyrimidin-2-yl)phenyl]phenyl]butanoic acid
CID 70191963
3-[4-[3-[(4-phenylphenyl)sulfonyl-propylamino]propyl]phenyl]propanoic acid
CID 58712936
4-[4-[(dimethylamino)methyl]phenyl]butanoic acid
CID 117316229
4-[4-[2-(4-methylphenyl)ethynyl]phenyl]butanoic acid
CID 154693938
3-(4-nonylphenyl)sulfanylpropanoic acid
CID 71334384
4-[4-[hydroxy(methyl)amino]phenyl]butanoic acid
CID 147230924
4-[4-(3-hydroxy-3-methylbutyl)phenyl]butanoic acid
CID 117108398

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(dipropylamino)sulfanylphenyl]phenyl]butanoic acid?
The IUPAC name of 4-[4-[4-(dipropylamino)sulfanylphenyl]phenyl]butanoic acid (CID 171550019) is 4-[4-[4-(dipropylamino)sulfanylphenyl]phenyl]butanoic acid.
What is the SMILES notation for 4-[4-[4-(dipropylamino)sulfanylphenyl]phenyl]butanoic acid?
The canonical SMILES for 4-[4-[4-(dipropylamino)sulfanylphenyl]phenyl]butanoic acid is CCCN(CCC)Sc1ccc(-c2ccc(CCCC(=O)O)cc2)cc1.
What is the InChIKey of 4-[4-[4-(dipropylamino)sulfanylphenyl]phenyl]butanoic acid?
The InChIKey is YSHGCXJKWQSYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO2S/c1-3-16-23(17-4-2)26-21-14-12-20(13-15-21)19-10-8-18(9-11-19)6-5-7-22(24)25/h8-15H,3-7,16-17H2,1-2H3,(H,24,25).
What are the key properties of 4-[4-[4-(dipropylamino)sulfanylphenyl]phenyl]butanoic acid?
4-[4-[4-(dipropylamino)sulfanylphenyl]phenyl]butanoic acid has a molecular weight of 371.55 g/mol, XLogP of 5.89, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(dipropylamino)sulfanylphenyl]phenyl]butanoic acid is sourced from PubChem (CID 171550019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).