2-[(4-methylphenyl)methylsulfanylmethyl]butanedioic acid

C13H16O4S — CID 102585868

IUPAC2-[(4-methylphenyl)methylsulfanylmethyl]butanedioic acid
SMILESCc1ccc(CSCC(CC(=O)O)C(=O)O)cc1
InChIInChI=1S/C13H16O4S/c1-9-2-4-10(5-3-9)7-18-8-11(13(16)17)6-12(14)15/h2-5,11H,6-8H2,1H3,(H,14,15)(H,16,17)
InChIKeyLVHQACKXGRUNCR-UHFFFAOYSA-N
MW268.33 g/mol
LogP2.40
Rot. Bonds7

About 2-[(4-methylphenyl)methylsulfanylmethyl]butanedioic acid

2-[(4-methylphenyl)methylsulfanylmethyl]butanedioic acid (PubChem CID 102585868) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methylsulfanylmethyl]butanedioic acid.

Molecular Properties

Compound Name2-[(4-methylphenyl)methylsulfanylmethyl]butanedioic acid
PubChem CID102585868
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Name2-[(4-methylphenyl)methylsulfanylmethyl]butanedioic acid
SMILESCc1ccc(CSCC(CC(=O)O)C(=O)O)cc1
InChIInChI=1S/C13H16O4S/c1-9-2-4-10(5-3-9)7-18-8-11(13(16)17)6-12(14)15/h2-5,11H,6-8H2,1H3,(H,14,15)(H,16,17)
InChIKeyLVHQACKXGRUNCR-UHFFFAOYSA-N
XLogP2.40
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-hydroxy-5-[(4-methylphenyl)methylsulfanyl]pentanoic acid
CID 22388904
2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanedioic acid
CID 78910243
2-(benzylsulfanylmethyl)butanoic acid
CID 57071820
methyl 2-(benzylsulfanylmethyl)-4-(4-methylphenyl)-4-oxobutanoate
CID 139603745
(2R)-4-amino-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-4-oxobutanoic acid
CID 107821505
ethyl 2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoate
CID 46769500
2-(benzylsulfanylmethyl)-5-phenylpentanoic acid
CID 18533017
2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 43387373
(2S,3R)-3-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 104964864
(2S)-2-(acetylsulfanylmethyl)-3-(4-methylphenyl)propanoic acid
CID 129362856
4-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 61244020
(2R)-3-[(4-methylphenyl)methylsulfanyl]-2-[[2-(naphthalen-1-ylmethyl)-3-sulfanylpropanoyl]amino]propanoic acid
CID 56609958

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methylsulfanylmethyl]butanedioic acid?
The IUPAC name of 2-[(4-methylphenyl)methylsulfanylmethyl]butanedioic acid (CID 102585868) is 2-[(4-methylphenyl)methylsulfanylmethyl]butanedioic acid.
What is the SMILES notation for 2-[(4-methylphenyl)methylsulfanylmethyl]butanedioic acid?
The canonical SMILES for 2-[(4-methylphenyl)methylsulfanylmethyl]butanedioic acid is Cc1ccc(CSCC(CC(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methylsulfanylmethyl]butanedioic acid?
The InChIKey is LVHQACKXGRUNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4S/c1-9-2-4-10(5-3-9)7-18-8-11(13(16)17)6-12(14)15/h2-5,11H,6-8H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[(4-methylphenyl)methylsulfanylmethyl]butanedioic acid?
2-[(4-methylphenyl)methylsulfanylmethyl]butanedioic acid has a molecular weight of 268.33 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methylsulfanylmethyl]butanedioic acid is sourced from PubChem (CID 102585868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).