4-[(4-methyl-2-methylsulfanylphenyl)methylsulfamoyl]butanoic acid

C13H19NO4S2 — CID 166239309

IUPAC4-[(4-methyl-2-methylsulfanylphenyl)methylsulfamoyl]butanoic acid
SMILESCSc1cc(C)ccc1CNS(=O)(=O)CCCC(=O)O
InChIInChI=1S/C13H19NO4S2/c1-10-5-6-11(12(8-10)19-2)9-14-20(17,18)7-3-4-13(15)16/h5-6,8,14H,3-4,7,9H2,1-2H3,(H,15,16)
InChIKeyPMZFNXHFFIMLGC-UHFFFAOYSA-N
MW317.43 g/mol
LogP2.00
Rot. Bonds8

About 4-[(4-methyl-2-methylsulfanylphenyl)methylsulfamoyl]butanoic acid

4-[(4-methyl-2-methylsulfanylphenyl)methylsulfamoyl]butanoic acid (PubChem CID 166239309) has the molecular formula C13H19NO4S2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 4-[(4-methyl-2-methylsulfanylphenyl)methylsulfamoyl]butanoic acid.

Molecular Properties

Compound Name4-[(4-methyl-2-methylsulfanylphenyl)methylsulfamoyl]butanoic acid
PubChem CID166239309
Molecular FormulaC13H19NO4S2
Molecular Weight317.43 g/mol
Exact Mass317.08
IUPAC Name4-[(4-methyl-2-methylsulfanylphenyl)methylsulfamoyl]butanoic acid
SMILESCSc1cc(C)ccc1CNS(=O)(=O)CCCC(=O)O
InChIInChI=1S/C13H19NO4S2/c1-10-5-6-11(12(8-10)19-2)9-14-20(17,18)7-3-4-13(15)16/h5-6,8,14H,3-4,7,9H2,1-2H3,(H,15,16)
InChIKeyPMZFNXHFFIMLGC-UHFFFAOYSA-N
XLogP2.00
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-2-methylsulfanylphenyl)methylsulfamoyl]butanoic acid?
The IUPAC name of 4-[(4-methyl-2-methylsulfanylphenyl)methylsulfamoyl]butanoic acid (CID 166239309) is 4-[(4-methyl-2-methylsulfanylphenyl)methylsulfamoyl]butanoic acid.
What is the SMILES notation for 4-[(4-methyl-2-methylsulfanylphenyl)methylsulfamoyl]butanoic acid?
The canonical SMILES for 4-[(4-methyl-2-methylsulfanylphenyl)methylsulfamoyl]butanoic acid is CSc1cc(C)ccc1CNS(=O)(=O)CCCC(=O)O.
What is the InChIKey of 4-[(4-methyl-2-methylsulfanylphenyl)methylsulfamoyl]butanoic acid?
The InChIKey is PMZFNXHFFIMLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S2/c1-10-5-6-11(12(8-10)19-2)9-14-20(17,18)7-3-4-13(15)16/h5-6,8,14H,3-4,7,9H2,1-2H3,(H,15,16).
What are the key properties of 4-[(4-methyl-2-methylsulfanylphenyl)methylsulfamoyl]butanoic acid?
4-[(4-methyl-2-methylsulfanylphenyl)methylsulfamoyl]butanoic acid has a molecular weight of 317.43 g/mol, XLogP of 2.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-2-methylsulfanylphenyl)methylsulfamoyl]butanoic acid is sourced from PubChem (CID 166239309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).