1-(thian-2-yl)prop-2-yn-1-ol

C8H12OS — CID 105106213

IUPAC1-(thian-2-yl)prop-2-yn-1-ol
SMILESC#CC(O)C1CCCCS1
InChIInChI=1S/C8H12OS/c1-2-7(9)8-5-3-4-6-10-8/h1,7-9H,3-6H2
InChIKeyOSRPMBRVZDGFBF-UHFFFAOYSA-N
MW156.25 g/mol
LogP1.27
Rot. Bonds1

About 1-(thian-2-yl)prop-2-yn-1-ol

1-(thian-2-yl)prop-2-yn-1-ol (PubChem CID 105106213) has the molecular formula C8H12OS and a molecular weight of 156.25 g/mol. Its IUPAC name is 1-(thian-2-yl)prop-2-yn-1-ol.

Molecular Properties

Compound Name1-(thian-2-yl)prop-2-yn-1-ol
PubChem CID105106213
Molecular FormulaC8H12OS
Molecular Weight156.25 g/mol
Exact Mass156.06
IUPAC Name1-(thian-2-yl)prop-2-yn-1-ol
SMILESC#CC(O)C1CCCCS1
InChIInChI=1S/C8H12OS/c1-2-7(9)8-5-3-4-6-10-8/h1,7-9H,3-6H2
InChIKeyOSRPMBRVZDGFBF-UHFFFAOYSA-N
XLogP1.27
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-(thian-2-yl)prop-2-yn-1-ol?
The IUPAC name of 1-(thian-2-yl)prop-2-yn-1-ol (CID 105106213) is 1-(thian-2-yl)prop-2-yn-1-ol.
What is the SMILES notation for 1-(thian-2-yl)prop-2-yn-1-ol?
The canonical SMILES for 1-(thian-2-yl)prop-2-yn-1-ol is C#CC(O)C1CCCCS1.
What is the InChIKey of 1-(thian-2-yl)prop-2-yn-1-ol?
The InChIKey is OSRPMBRVZDGFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12OS/c1-2-7(9)8-5-3-4-6-10-8/h1,7-9H,3-6H2.
What are the key properties of 1-(thian-2-yl)prop-2-yn-1-ol?
1-(thian-2-yl)prop-2-yn-1-ol has a molecular weight of 156.25 g/mol, XLogP of 1.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thian-2-yl)prop-2-yn-1-ol is sourced from PubChem (CID 105106213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).