3-(4-methylsulfanylphenyl)pentanedioic acid

C12H14O4S — CID 175520589

IUPAC3-(4-methylsulfanylphenyl)pentanedioic acid
SMILESCSc1ccc(C(CC(=O)O)CC(=O)O)cc1
InChIInChI=1S/C12H14O4S/c1-17-10-4-2-8(3-5-10)9(6-11(13)14)7-12(15)16/h2-5,9H,6-7H2,1H3,(H,13,14)(H,15,16)
InChIKeyYFHBYPHPZJPYAP-UHFFFAOYSA-N
MW254.31 g/mol
LogP2.44
Rot. Bonds6

About 3-(4-methylsulfanylphenyl)pentanedioic acid

3-(4-methylsulfanylphenyl)pentanedioic acid (PubChem CID 175520589) has the molecular formula C12H14O4S and a molecular weight of 254.31 g/mol. Its IUPAC name is 3-(4-methylsulfanylphenyl)pentanedioic acid.

Molecular Properties

Compound Name3-(4-methylsulfanylphenyl)pentanedioic acid
PubChem CID175520589
Molecular FormulaC12H14O4S
Molecular Weight254.31 g/mol
Exact Mass254.06
IUPAC Name3-(4-methylsulfanylphenyl)pentanedioic acid
SMILESCSc1ccc(C(CC(=O)O)CC(=O)O)cc1
InChIInChI=1S/C12H14O4S/c1-17-10-4-2-8(3-5-10)9(6-11(13)14)7-12(15)16/h2-5,9H,6-7H2,1H3,(H,13,14)(H,15,16)
InChIKeyYFHBYPHPZJPYAP-UHFFFAOYSA-N
XLogP2.44
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-methylpropan-2-yl)oxy]-3-(4-methylsulfanylphenyl)-4-oxobutanoic acid
CID 73011253
3-amino-4-[1-(4-methylsulfanylphenyl)ethylamino]-4-oxobutanoic acid
CID 64894329
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfanylphenyl)propanoic acid
CID 2756812
3-amino-4-(4-methylsulfanylphenyl)butanoic acid
CID 82473469
2-(4-methylsulfanylphenyl)propane-1,3-diamine
CID 54176621
2-fluoro-2-(4-methylsulfanylphenyl)acetic acid
CID 22350081
6-[1-(4-methylsulfanylphenyl)ethylamino]-6-oxohexanoic acid
CID 60942052
2-[2-[1-(4-methylsulfanylphenyl)ethylamino]-2-oxoethyl]sulfanylacetic acid
CID 113427697
3-hydroxy-4-(4-methylsulfanylanilino)butanoic acid
CID 103232546
3-(4-methylsulfanylphenyl)-3-(phenylcarbamothioylamino)propanoic acid
CID 133203574
3-(4-bromophenyl)-5,5-dihydroxypentanoic acid;ethane
CID 90862250
3-(4-phenoxyphenyl)pentanedioic acid
CID 170564926

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfanylphenyl)pentanedioic acid?
The IUPAC name of 3-(4-methylsulfanylphenyl)pentanedioic acid (CID 175520589) is 3-(4-methylsulfanylphenyl)pentanedioic acid.
What is the SMILES notation for 3-(4-methylsulfanylphenyl)pentanedioic acid?
The canonical SMILES for 3-(4-methylsulfanylphenyl)pentanedioic acid is CSc1ccc(C(CC(=O)O)CC(=O)O)cc1.
What is the InChIKey of 3-(4-methylsulfanylphenyl)pentanedioic acid?
The InChIKey is YFHBYPHPZJPYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4S/c1-17-10-4-2-8(3-5-10)9(6-11(13)14)7-12(15)16/h2-5,9H,6-7H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-(4-methylsulfanylphenyl)pentanedioic acid?
3-(4-methylsulfanylphenyl)pentanedioic acid has a molecular weight of 254.31 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfanylphenyl)pentanedioic acid is sourced from PubChem (CID 175520589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).