3-ethylsulfanyl-1-phenylprop-2-yn-1-ol

C11H12OS — CID 130122146

IUPAC3-ethylsulfanyl-1-phenylprop-2-yn-1-ol
SMILESCCSC#CC(O)c1ccccc1
InChIInChI=1S/C11H12OS/c1-2-13-9-8-11(12)10-6-4-3-5-7-10/h3-7,11-12H,2H2,1H3
InChIKeyRNPYZUAAJHDLRS-UHFFFAOYSA-N
MW192.28 g/mol
LogP2.43
Rot. Bonds2

About 3-ethylsulfanyl-1-phenylprop-2-yn-1-ol

3-ethylsulfanyl-1-phenylprop-2-yn-1-ol (PubChem CID 130122146) has the molecular formula C11H12OS and a molecular weight of 192.28 g/mol. Its IUPAC name is 3-ethylsulfanyl-1-phenylprop-2-yn-1-ol.

Molecular Properties

Compound Name3-ethylsulfanyl-1-phenylprop-2-yn-1-ol
PubChem CID130122146
Molecular FormulaC11H12OS
Molecular Weight192.28 g/mol
Exact Mass192.06
IUPAC Name3-ethylsulfanyl-1-phenylprop-2-yn-1-ol
SMILESCCSC#CC(O)c1ccccc1
InChIInChI=1S/C11H12OS/c1-2-13-9-8-11(12)10-6-4-3-5-7-10/h3-7,11-12H,2H2,1H3
InChIKeyRNPYZUAAJHDLRS-UHFFFAOYSA-N
XLogP2.43
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-ethylsulfanyl-1-phenylprop-2-yn-1-ol 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-ethylsulfanyl-1-phenylprop-2-yn-1-ol?
The IUPAC name of 3-ethylsulfanyl-1-phenylprop-2-yn-1-ol (CID 130122146) is 3-ethylsulfanyl-1-phenylprop-2-yn-1-ol.
What is the SMILES notation for 3-ethylsulfanyl-1-phenylprop-2-yn-1-ol?
The canonical SMILES for 3-ethylsulfanyl-1-phenylprop-2-yn-1-ol is CCSC#CC(O)c1ccccc1.
What is the InChIKey of 3-ethylsulfanyl-1-phenylprop-2-yn-1-ol?
The InChIKey is RNPYZUAAJHDLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12OS/c1-2-13-9-8-11(12)10-6-4-3-5-7-10/h3-7,11-12H,2H2,1H3.
What are the key properties of 3-ethylsulfanyl-1-phenylprop-2-yn-1-ol?
3-ethylsulfanyl-1-phenylprop-2-yn-1-ol has a molecular weight of 192.28 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-1-phenylprop-2-yn-1-ol is sourced from PubChem (CID 130122146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).