2-(2-cyclopentylethynyl)-1,3-thiazole-4-thiol;propane;dihydrate

C13H23NO2S2 — CID 176970262

IUPAC2-(2-cyclopentylethynyl)-1,3-thiazole-4-thiol;propane;dihydrate
SMILESCCC.O.O.Sc1csc(C#CC2CCCC2)n1
InChIInChI=1S/C10H11NS2.C3H8.2H2O/c12-9-7-13-10(11-9)6-5-8-3-1-2-4-8;1-3-2;;/h7-8,12H,1-4H2;3H2,1-2H3;2*1H2
InChIKeyRLRJGTMQRQKEQN-UHFFFAOYSA-N
MW289.47 g/mol
LogP2.74
Rot. Bonds

About 2-(2-cyclopentylethynyl)-1,3-thiazole-4-thiol;propane;dihydrate

2-(2-cyclopentylethynyl)-1,3-thiazole-4-thiol;propane;dihydrate (PubChem CID 176970262) has the molecular formula C13H23NO2S2 and a molecular weight of 289.47 g/mol. Its IUPAC name is 2-(2-cyclopentylethynyl)-1,3-thiazole-4-thiol;propane;dihydrate.

Molecular Properties

Compound Name2-(2-cyclopentylethynyl)-1,3-thiazole-4-thiol;propane;dihydrate
PubChem CID176970262
Molecular FormulaC13H23NO2S2
Molecular Weight289.47 g/mol
Exact Mass289.12
IUPAC Name2-(2-cyclopentylethynyl)-1,3-thiazole-4-thiol;propane;dihydrate
SMILESCCC.O.O.Sc1csc(C#CC2CCCC2)n1
InChIInChI=1S/C10H11NS2.C3H8.2H2O/c12-9-7-13-10(11-9)6-5-8-3-1-2-4-8;1-3-2;;/h7-8,12H,1-4H2;3H2,1-2H3;2*1H2
InChIKeyRLRJGTMQRQKEQN-UHFFFAOYSA-N
XLogP2.74
TPSA75.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.47
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopentylethynyl)-1,3-thiazole-4-thiol;propane;dihydrate?
The IUPAC name of 2-(2-cyclopentylethynyl)-1,3-thiazole-4-thiol;propane;dihydrate (CID 176970262) is 2-(2-cyclopentylethynyl)-1,3-thiazole-4-thiol;propane;dihydrate.
What is the SMILES notation for 2-(2-cyclopentylethynyl)-1,3-thiazole-4-thiol;propane;dihydrate?
The canonical SMILES for 2-(2-cyclopentylethynyl)-1,3-thiazole-4-thiol;propane;dihydrate is CCC.O.O.Sc1csc(C#CC2CCCC2)n1.
What is the InChIKey of 2-(2-cyclopentylethynyl)-1,3-thiazole-4-thiol;propane;dihydrate?
The InChIKey is RLRJGTMQRQKEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NS2.C3H8.2H2O/c12-9-7-13-10(11-9)6-5-8-3-1-2-4-8;1-3-2;;/h7-8,12H,1-4H2;3H2,1-2H3;2*1H2.
What are the key properties of 2-(2-cyclopentylethynyl)-1,3-thiazole-4-thiol;propane;dihydrate?
2-(2-cyclopentylethynyl)-1,3-thiazole-4-thiol;propane;dihydrate has a molecular weight of 289.47 g/mol, XLogP of 2.74, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopentylethynyl)-1,3-thiazole-4-thiol;propane;dihydrate is sourced from PubChem (CID 176970262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).