2-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]ethanol

C11H20N2OS — CID 64783656

IUPAC2-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]ethanol
SMILESCCC(CC)n1ccc(CSCCO)n1
InChIInChI=1S/C11H20N2OS/c1-3-11(4-2)13-6-5-10(12-13)9-15-8-7-14/h5-6,11,14H,3-4,7-9H2,1-2H3
InChIKeyOLMIICKFVKIMDK-UHFFFAOYSA-N
MW228.36 g/mol
LogP2.47
Rot. Bonds7

About 2-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]ethanol

2-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]ethanol (PubChem CID 64783656) has the molecular formula C11H20N2OS and a molecular weight of 228.36 g/mol. Its IUPAC name is 2-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]ethanol.

Molecular Properties

Compound Name2-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]ethanol
PubChem CID64783656
Molecular FormulaC11H20N2OS
Molecular Weight228.36 g/mol
Exact Mass228.13
IUPAC Name2-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]ethanol
SMILESCCC(CC)n1ccc(CSCCO)n1
InChIInChI=1S/C11H20N2OS/c1-3-11(4-2)13-6-5-10(12-13)9-15-8-7-14/h5-6,11,14H,3-4,7-9H2,1-2H3
InChIKeyOLMIICKFVKIMDK-UHFFFAOYSA-N
XLogP2.47
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]ethanol?
The IUPAC name of 2-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]ethanol (CID 64783656) is 2-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]ethanol.
What is the SMILES notation for 2-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]ethanol?
The canonical SMILES for 2-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]ethanol is CCC(CC)n1ccc(CSCCO)n1.
What is the InChIKey of 2-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]ethanol?
The InChIKey is OLMIICKFVKIMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2OS/c1-3-11(4-2)13-6-5-10(12-13)9-15-8-7-14/h5-6,11,14H,3-4,7-9H2,1-2H3.
What are the key properties of 2-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]ethanol?
2-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]ethanol has a molecular weight of 228.36 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]ethanol is sourced from PubChem (CID 64783656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).