2-methyl-4-[4-(1,3-thiazolidin-2-yl)phenyl]but-3-yn-2-ol

C14H17NOS — CID 3155923

IUPAC2-methyl-4-[4-(1,3-thiazolidin-2-yl)phenyl]but-3-yn-2-ol
SMILESCC(C)(O)C#Cc1ccc(C2NCCS2)cc1
InChIInChI=1S/C14H17NOS/c1-14(2,16)8-7-11-3-5-12(6-4-11)13-15-9-10-17-13/h3-6,13,15-16H,9-10H2,1-2H3
InChIKeyDKJSEEQIBWJOKI-UHFFFAOYSA-N
MW247.36 g/mol
LogP2.14
Rot. Bonds1

About 2-methyl-4-[4-(1,3-thiazolidin-2-yl)phenyl]but-3-yn-2-ol

2-methyl-4-[4-(1,3-thiazolidin-2-yl)phenyl]but-3-yn-2-ol (PubChem CID 3155923) has the molecular formula C14H17NOS and a molecular weight of 247.36 g/mol. Its IUPAC name is 2-methyl-4-[4-(1,3-thiazolidin-2-yl)phenyl]but-3-yn-2-ol.

Molecular Properties

Compound Name2-methyl-4-[4-(1,3-thiazolidin-2-yl)phenyl]but-3-yn-2-ol
PubChem CID3155923
Molecular FormulaC14H17NOS
Molecular Weight247.36 g/mol
Exact Mass247.10
IUPAC Name2-methyl-4-[4-(1,3-thiazolidin-2-yl)phenyl]but-3-yn-2-ol
SMILESCC(C)(O)C#Cc1ccc(C2NCCS2)cc1
InChIInChI=1S/C14H17NOS/c1-14(2,16)8-7-11-3-5-12(6-4-11)13-15-9-10-17-13/h3-6,13,15-16H,9-10H2,1-2H3
InChIKeyDKJSEEQIBWJOKI-UHFFFAOYSA-N
XLogP2.14
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4-(1,3-thiazolidin-2-yl)phenyl]but-3-yn-2-ol?
The IUPAC name of 2-methyl-4-[4-(1,3-thiazolidin-2-yl)phenyl]but-3-yn-2-ol (CID 3155923) is 2-methyl-4-[4-(1,3-thiazolidin-2-yl)phenyl]but-3-yn-2-ol.
What is the SMILES notation for 2-methyl-4-[4-(1,3-thiazolidin-2-yl)phenyl]but-3-yn-2-ol?
The canonical SMILES for 2-methyl-4-[4-(1,3-thiazolidin-2-yl)phenyl]but-3-yn-2-ol is CC(C)(O)C#Cc1ccc(C2NCCS2)cc1.
What is the InChIKey of 2-methyl-4-[4-(1,3-thiazolidin-2-yl)phenyl]but-3-yn-2-ol?
The InChIKey is DKJSEEQIBWJOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NOS/c1-14(2,16)8-7-11-3-5-12(6-4-11)13-15-9-10-17-13/h3-6,13,15-16H,9-10H2,1-2H3.
What are the key properties of 2-methyl-4-[4-(1,3-thiazolidin-2-yl)phenyl]but-3-yn-2-ol?
2-methyl-4-[4-(1,3-thiazolidin-2-yl)phenyl]but-3-yn-2-ol has a molecular weight of 247.36 g/mol, XLogP of 2.14, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-(1,3-thiazolidin-2-yl)phenyl]but-3-yn-2-ol is sourced from PubChem (CID 3155923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).