1-(3-methylthiiran-2-yl)oct-2-yn-1-ol

C11H18OS — CID 102091579

IUPAC1-(3-methylthiiran-2-yl)oct-2-yn-1-ol
SMILESCCCCCC#CC(O)C1SC1C
InChIInChI=1S/C11H18OS/c1-3-4-5-6-7-8-10(12)11-9(2)13-11/h9-12H,3-6H2,1-2H3
InChIKeyQXEOIWAFNBDLDO-UHFFFAOYSA-N
MW198.33 g/mol
LogP2.43
Rot. Bonds4

About 1-(3-methylthiiran-2-yl)oct-2-yn-1-ol

1-(3-methylthiiran-2-yl)oct-2-yn-1-ol (PubChem CID 102091579) has the molecular formula C11H18OS and a molecular weight of 198.33 g/mol. Its IUPAC name is 1-(3-methylthiiran-2-yl)oct-2-yn-1-ol.

Molecular Properties

Compound Name1-(3-methylthiiran-2-yl)oct-2-yn-1-ol
PubChem CID102091579
Molecular FormulaC11H18OS
Molecular Weight198.33 g/mol
Exact Mass198.11
IUPAC Name1-(3-methylthiiran-2-yl)oct-2-yn-1-ol
SMILESCCCCCC#CC(O)C1SC1C
InChIInChI=1S/C11H18OS/c1-3-4-5-6-7-8-10(12)11-9(2)13-11/h9-12H,3-6H2,1-2H3
InChIKeyQXEOIWAFNBDLDO-UHFFFAOYSA-N
XLogP2.43
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylthiiran-2-yl)oct-2-yn-1-ol?
The IUPAC name of 1-(3-methylthiiran-2-yl)oct-2-yn-1-ol (CID 102091579) is 1-(3-methylthiiran-2-yl)oct-2-yn-1-ol.
What is the SMILES notation for 1-(3-methylthiiran-2-yl)oct-2-yn-1-ol?
The canonical SMILES for 1-(3-methylthiiran-2-yl)oct-2-yn-1-ol is CCCCCC#CC(O)C1SC1C.
What is the InChIKey of 1-(3-methylthiiran-2-yl)oct-2-yn-1-ol?
The InChIKey is QXEOIWAFNBDLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18OS/c1-3-4-5-6-7-8-10(12)11-9(2)13-11/h9-12H,3-6H2,1-2H3.
What are the key properties of 1-(3-methylthiiran-2-yl)oct-2-yn-1-ol?
1-(3-methylthiiran-2-yl)oct-2-yn-1-ol has a molecular weight of 198.33 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylthiiran-2-yl)oct-2-yn-1-ol is sourced from PubChem (CID 102091579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).