3-(4-methyl-2-phenylsulfanyl-1,3-thiazol-5-yl)propane-1-sulfonic acid

C13H15NO3S3 — CID 142666384

IUPAC3-(4-methyl-2-phenylsulfanyl-1,3-thiazol-5-yl)propane-1-sulfonic acid
SMILESCc1nc(Sc2ccccc2)sc1CCCS(=O)(=O)O
InChIInChI=1S/C13H15NO3S3/c1-10-12(8-5-9-20(15,16)17)19-13(14-10)18-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3,(H,15,16,17)
InChIKeyXPAVGUZUMPTTLV-UHFFFAOYSA-N
MW329.47 g/mol
LogP3.42
Rot. Bonds6

About 3-(4-methyl-2-phenylsulfanyl-1,3-thiazol-5-yl)propane-1-sulfonic acid

3-(4-methyl-2-phenylsulfanyl-1,3-thiazol-5-yl)propane-1-sulfonic acid (PubChem CID 142666384) has the molecular formula C13H15NO3S3 and a molecular weight of 329.47 g/mol. Its IUPAC name is 3-(4-methyl-2-phenylsulfanyl-1,3-thiazol-5-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(4-methyl-2-phenylsulfanyl-1,3-thiazol-5-yl)propane-1-sulfonic acid
PubChem CID142666384
Molecular FormulaC13H15NO3S3
Molecular Weight329.47 g/mol
Exact Mass329.02
IUPAC Name3-(4-methyl-2-phenylsulfanyl-1,3-thiazol-5-yl)propane-1-sulfonic acid
SMILESCc1nc(Sc2ccccc2)sc1CCCS(=O)(=O)O
InChIInChI=1S/C13H15NO3S3/c1-10-12(8-5-9-20(15,16)17)19-13(14-10)18-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3,(H,15,16,17)
InChIKeyXPAVGUZUMPTTLV-UHFFFAOYSA-N
XLogP3.42
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-2-phenylsulfanyl-1,3-thiazol-5-yl)propane-1-sulfonic acid?
The IUPAC name of 3-(4-methyl-2-phenylsulfanyl-1,3-thiazol-5-yl)propane-1-sulfonic acid (CID 142666384) is 3-(4-methyl-2-phenylsulfanyl-1,3-thiazol-5-yl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(4-methyl-2-phenylsulfanyl-1,3-thiazol-5-yl)propane-1-sulfonic acid?
The canonical SMILES for 3-(4-methyl-2-phenylsulfanyl-1,3-thiazol-5-yl)propane-1-sulfonic acid is Cc1nc(Sc2ccccc2)sc1CCCS(=O)(=O)O.
What is the InChIKey of 3-(4-methyl-2-phenylsulfanyl-1,3-thiazol-5-yl)propane-1-sulfonic acid?
The InChIKey is XPAVGUZUMPTTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S3/c1-10-12(8-5-9-20(15,16)17)19-13(14-10)18-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3,(H,15,16,17).
What are the key properties of 3-(4-methyl-2-phenylsulfanyl-1,3-thiazol-5-yl)propane-1-sulfonic acid?
3-(4-methyl-2-phenylsulfanyl-1,3-thiazol-5-yl)propane-1-sulfonic acid has a molecular weight of 329.47 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-2-phenylsulfanyl-1,3-thiazol-5-yl)propane-1-sulfonic acid is sourced from PubChem (CID 142666384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).