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

C13H15NO3S — CID 60813165

IUPAC4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]but-3-yn-1-ol
SMILESO=S1(=O)CCCN1c1cccc(C#CCCO)c1
InChIInChI=1S/C13H15NO3S/c15-9-2-1-5-12-6-3-7-13(11-12)14-8-4-10-18(14,16)17/h3,6-7,11,15H,2,4,8-10H2
InChIKeyNIKYWDHRVUWEJI-UHFFFAOYSA-N
MW265.33 g/mol
LogP0.96
Rot. Bonds2

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

4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]but-3-yn-1-ol (PubChem CID 60813165) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is 4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]but-3-yn-1-ol
PubChem CID60813165
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]but-3-yn-1-ol
SMILESO=S1(=O)CCCN1c1cccc(C#CCCO)c1
InChIInChI=1S/C13H15NO3S/c15-9-2-1-5-12-6-3-7-13(11-12)14-8-4-10-18(14,16)17/h3,6-7,11,15H,2,4,8-10H2
InChIKeyNIKYWDHRVUWEJI-UHFFFAOYSA-N
XLogP0.96
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl N-[4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]but-3-ynyl]carbamate
CID 170461709
4-[3-[1-(1,1-dioxothiazinan-2-yl)ethyl]phenyl]but-3-yn-1-ol
CID 116816647
ethane;2-(3-methylphenyl)-1,2-thiazolidine 1,1-dioxide
CID 166090798
4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3,4-dihydroxybutanenitrile
CID 171901948
1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-sulfanylpropane-1,2-diol
CID 170820859
2-(3-fluorophenyl)thiazinane 1,1-dioxide
CID 82081520
[2-(methylamino)-2-oxoethyl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 46695746
N-[3-(4-hydroxybut-1-ynyl)phenyl]azepane-1-carboxamide
CID 79157672
1-[3-(3-hydroxyprop-1-ynyl)phenyl]azepane-2,7-dione
CID 60815007
4-(3-aminophenyl)but-3-yn-1-ol
CID 69436348
N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]butanamide
CID 7638744
3-(4-hydroxybut-1-ynyl)-N-piperidin-1-ylbenzenesulfonamide
CID 83015509

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]but-3-yn-1-ol (CID 60813165) is 4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]but-3-yn-1-ol is O=S1(=O)CCCN1c1cccc(C#CCCO)c1.
What is the InChIKey of 4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]but-3-yn-1-ol?
The InChIKey is NIKYWDHRVUWEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c15-9-2-1-5-12-6-3-7-13(11-12)14-8-4-10-18(14,16)17/h3,6-7,11,15H,2,4,8-10H2.
What are the key properties of 4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]but-3-yn-1-ol?
4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]but-3-yn-1-ol has a molecular weight of 265.33 g/mol, XLogP of 0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]but-3-yn-1-ol is sourced from PubChem (CID 60813165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).