3-[2-(5-tert-butylsulfanylpent-1-enyl)-5-methyl-1,3-oxazol-4-yl]propane-1-sulfonic acid

C16H27NO4S2 — CID 90990063

IUPAC3-[2-(5-tert-butylsulfanylpent-1-enyl)-5-methyl-1,3-oxazol-4-yl]propane-1-sulfonic acid
SMILESCc1oc(C=CCCCSC(C)(C)C)nc1CCCS(=O)(=O)O
InChIInChI=1S/C16H27NO4S2/c1-13-14(9-8-12-23(18,19)20)17-15(21-13)10-6-5-7-11-22-16(2,3)4/h6,10H,5,7-9,11-12H2,1-4H3,(H,18,19,20)
InChIKeyHDOCHEUDFCGDCC-UHFFFAOYSA-N
MW361.53 g/mol
LogP4.13
Rot. Bonds9

About 3-[2-(5-tert-butylsulfanylpent-1-enyl)-5-methyl-1,3-oxazol-4-yl]propane-1-sulfonic acid

3-[2-(5-tert-butylsulfanylpent-1-enyl)-5-methyl-1,3-oxazol-4-yl]propane-1-sulfonic acid (PubChem CID 90990063) has the molecular formula C16H27NO4S2 and a molecular weight of 361.53 g/mol. Its IUPAC name is 3-[2-(5-tert-butylsulfanylpent-1-enyl)-5-methyl-1,3-oxazol-4-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-(5-tert-butylsulfanylpent-1-enyl)-5-methyl-1,3-oxazol-4-yl]propane-1-sulfonic acid
PubChem CID90990063
Molecular FormulaC16H27NO4S2
Molecular Weight361.53 g/mol
Exact Mass361.14
IUPAC Name3-[2-(5-tert-butylsulfanylpent-1-enyl)-5-methyl-1,3-oxazol-4-yl]propane-1-sulfonic acid
SMILESCc1oc(C=CCCCSC(C)(C)C)nc1CCCS(=O)(=O)O
InChIInChI=1S/C16H27NO4S2/c1-13-14(9-8-12-23(18,19)20)17-15(21-13)10-6-5-7-11-22-16(2,3)4/h6,10H,5,7-9,11-12H2,1-4H3,(H,18,19,20)
InChIKeyHDOCHEUDFCGDCC-UHFFFAOYSA-N
XLogP4.13
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[2-(5-tert-butylsulfanylpent-1-enyl)-5-methyl-1,3-oxazol-4-yl]propane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-tert-butylsulfanylpent-1-enyl)-5-methyl-1,3-oxazol-4-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[2-(5-tert-butylsulfanylpent-1-enyl)-5-methyl-1,3-oxazol-4-yl]propane-1-sulfonic acid (CID 90990063) is 3-[2-(5-tert-butylsulfanylpent-1-enyl)-5-methyl-1,3-oxazol-4-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[2-(5-tert-butylsulfanylpent-1-enyl)-5-methyl-1,3-oxazol-4-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[2-(5-tert-butylsulfanylpent-1-enyl)-5-methyl-1,3-oxazol-4-yl]propane-1-sulfonic acid is Cc1oc(C=CCCCSC(C)(C)C)nc1CCCS(=O)(=O)O.
What is the InChIKey of 3-[2-(5-tert-butylsulfanylpent-1-enyl)-5-methyl-1,3-oxazol-4-yl]propane-1-sulfonic acid?
The InChIKey is HDOCHEUDFCGDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO4S2/c1-13-14(9-8-12-23(18,19)20)17-15(21-13)10-6-5-7-11-22-16(2,3)4/h6,10H,5,7-9,11-12H2,1-4H3,(H,18,19,20).
What are the key properties of 3-[2-(5-tert-butylsulfanylpent-1-enyl)-5-methyl-1,3-oxazol-4-yl]propane-1-sulfonic acid?
3-[2-(5-tert-butylsulfanylpent-1-enyl)-5-methyl-1,3-oxazol-4-yl]propane-1-sulfonic acid has a molecular weight of 361.53 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-tert-butylsulfanylpent-1-enyl)-5-methyl-1,3-oxazol-4-yl]propane-1-sulfonic acid is sourced from PubChem (CID 90990063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).