(3S,4S)-1,1-dioxo-4-(2-thiophen-2-ylethynyl)thiolan-3-ol

C10H10O3S2 — CID 126847525

IUPAC(3S,4S)-1,1-dioxo-4-(2-thiophen-2-ylethynyl)thiolan-3-ol
SMILESO=S1(=O)C[C@@H](O)[C@H](C#Cc2cccs2)C1
InChIInChI=1S/C10H10O3S2/c11-10-7-15(12,13)6-8(10)3-4-9-2-1-5-14-9/h1-2,5,8,10-11H,6-7H2/t8-,10-/m1/s1
InChIKeyLPGBUOKEFWHNHJ-PSASIEDQSA-N
MW242.32 g/mol
LogP0.51
Rot. Bonds

About (3S,4S)-1,1-dioxo-4-(2-thiophen-2-ylethynyl)thiolan-3-ol

(3S,4S)-1,1-dioxo-4-(2-thiophen-2-ylethynyl)thiolan-3-ol (PubChem CID 126847525) has the molecular formula C10H10O3S2 and a molecular weight of 242.32 g/mol. Its IUPAC name is (3S,4S)-1,1-dioxo-4-(2-thiophen-2-ylethynyl)thiolan-3-ol.

Molecular Properties

Compound Name(3S,4S)-1,1-dioxo-4-(2-thiophen-2-ylethynyl)thiolan-3-ol
PubChem CID126847525
Molecular FormulaC10H10O3S2
Molecular Weight242.32 g/mol
Exact Mass242.01
IUPAC Name(3S,4S)-1,1-dioxo-4-(2-thiophen-2-ylethynyl)thiolan-3-ol
SMILESO=S1(=O)C[C@@H](O)[C@H](C#Cc2cccs2)C1
InChIInChI=1S/C10H10O3S2/c11-10-7-15(12,13)6-8(10)3-4-9-2-1-5-14-9/h1-2,5,8,10-11H,6-7H2/t8-,10-/m1/s1
InChIKeyLPGBUOKEFWHNHJ-PSASIEDQSA-N
XLogP0.51
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (3S,4S)-1,1-dioxo-4-(2-thiophen-2-ylethynyl)thiolan-3-ol?
The IUPAC name of (3S,4S)-1,1-dioxo-4-(2-thiophen-2-ylethynyl)thiolan-3-ol (CID 126847525) is (3S,4S)-1,1-dioxo-4-(2-thiophen-2-ylethynyl)thiolan-3-ol.
What is the SMILES notation for (3S,4S)-1,1-dioxo-4-(2-thiophen-2-ylethynyl)thiolan-3-ol?
The canonical SMILES for (3S,4S)-1,1-dioxo-4-(2-thiophen-2-ylethynyl)thiolan-3-ol is O=S1(=O)C[C@@H](O)[C@H](C#Cc2cccs2)C1.
What is the InChIKey of (3S,4S)-1,1-dioxo-4-(2-thiophen-2-ylethynyl)thiolan-3-ol?
The InChIKey is LPGBUOKEFWHNHJ-PSASIEDQSA-N. The full InChI is InChI=1S/C10H10O3S2/c11-10-7-15(12,13)6-8(10)3-4-9-2-1-5-14-9/h1-2,5,8,10-11H,6-7H2/t8-,10-/m1/s1.
What are the key properties of (3S,4S)-1,1-dioxo-4-(2-thiophen-2-ylethynyl)thiolan-3-ol?
(3S,4S)-1,1-dioxo-4-(2-thiophen-2-ylethynyl)thiolan-3-ol has a molecular weight of 242.32 g/mol, XLogP of 0.51, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1,1-dioxo-4-(2-thiophen-2-ylethynyl)thiolan-3-ol is sourced from PubChem (CID 126847525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).