2-[4-(4-carboxyphenyl)butan-2-ylsulfanyl]-4-methylbenzoic acid

C19H20O4S — CID 142472859

IUPAC2-[4-(4-carboxyphenyl)butan-2-ylsulfanyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(SC(C)CCc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C19H20O4S/c1-12-3-10-16(19(22)23)17(11-12)24-13(2)4-5-14-6-8-15(9-7-14)18(20)21/h3,6-11,13H,4-5H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyIJGDGZXYDPBGRM-UHFFFAOYSA-N
MW344.43 g/mol
LogP4.50
Rot. Bonds7

About 2-[4-(4-carboxyphenyl)butan-2-ylsulfanyl]-4-methylbenzoic acid

2-[4-(4-carboxyphenyl)butan-2-ylsulfanyl]-4-methylbenzoic acid (PubChem CID 142472859) has the molecular formula C19H20O4S and a molecular weight of 344.43 g/mol. Its IUPAC name is 2-[4-(4-carboxyphenyl)butan-2-ylsulfanyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name2-[4-(4-carboxyphenyl)butan-2-ylsulfanyl]-4-methylbenzoic acid
PubChem CID142472859
Molecular FormulaC19H20O4S
Molecular Weight344.43 g/mol
Exact Mass344.11
IUPAC Name2-[4-(4-carboxyphenyl)butan-2-ylsulfanyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(SC(C)CCc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C19H20O4S/c1-12-3-10-16(19(22)23)17(11-12)24-13(2)4-5-14-6-8-15(9-7-14)18(20)21/h3,6-11,13H,4-5H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyIJGDGZXYDPBGRM-UHFFFAOYSA-N
XLogP4.50
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3,4,4-trimethylpentyl)benzoic acid
CID 143655581
2-[4-(4-fluorophenyl)butan-2-ylsulfanyl]pyridine-3-carboxylic acid
CID 67521711
4-(3-methoxybutyl)benzoic acid
CID 117111500
2-(2-amino-4-carboxyphenyl)sulfanyl-4-methylbenzoic acid
CID 118368452
4-[4-[4-(4-methylphenyl)butyl]phenyl]benzoic acid
CID 67375612
4-[4-(3-methylphenyl)butan-2-ylamino]benzoic acid
CID 63423076
4-(3,3-dimethoxypropyl)benzoic acid
CID 21477511
4-[2-[4-[2-(4-carboxyphenyl)ethyl]phenyl]ethyl]-2-hydroxybenzoic acid
CID 171715325
4-[2-(2-methylbutanoylamino)ethyl]benzoic acid
CID 43665707
4-[(E)-3-methylhex-4-enyl]benzoic acid
CID 71083608
4-[(2,4-dimethylphenyl)methyl]benzoic acid
CID 116927178
4-(6-methylheptyl)benzoic acid
CID 70349425

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-carboxyphenyl)butan-2-ylsulfanyl]-4-methylbenzoic acid?
The IUPAC name of 2-[4-(4-carboxyphenyl)butan-2-ylsulfanyl]-4-methylbenzoic acid (CID 142472859) is 2-[4-(4-carboxyphenyl)butan-2-ylsulfanyl]-4-methylbenzoic acid.
What is the SMILES notation for 2-[4-(4-carboxyphenyl)butan-2-ylsulfanyl]-4-methylbenzoic acid?
The canonical SMILES for 2-[4-(4-carboxyphenyl)butan-2-ylsulfanyl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)c(SC(C)CCc2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 2-[4-(4-carboxyphenyl)butan-2-ylsulfanyl]-4-methylbenzoic acid?
The InChIKey is IJGDGZXYDPBGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O4S/c1-12-3-10-16(19(22)23)17(11-12)24-13(2)4-5-14-6-8-15(9-7-14)18(20)21/h3,6-11,13H,4-5H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 2-[4-(4-carboxyphenyl)butan-2-ylsulfanyl]-4-methylbenzoic acid?
2-[4-(4-carboxyphenyl)butan-2-ylsulfanyl]-4-methylbenzoic acid has a molecular weight of 344.43 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-carboxyphenyl)butan-2-ylsulfanyl]-4-methylbenzoic acid is sourced from PubChem (CID 142472859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).