1-(1,1-dioxothian-2-yl)prop-2-yn-1-ol

C8H12O3S — CID 130171214

IUPAC1-(1,1-dioxothian-2-yl)prop-2-yn-1-ol
SMILESC#CC(O)C1CCCCS1(=O)=O
InChIInChI=1S/C8H12O3S/c1-2-7(9)8-5-3-4-6-12(8,10)11/h1,7-9H,3-6H2
InChIKeyQAPHCVLAMOPNOK-UHFFFAOYSA-N
MW188.25 g/mol
LogP-0.05
Rot. Bonds1

About 1-(1,1-dioxothian-2-yl)prop-2-yn-1-ol

1-(1,1-dioxothian-2-yl)prop-2-yn-1-ol (PubChem CID 130171214) has the molecular formula C8H12O3S and a molecular weight of 188.25 g/mol. Its IUPAC name is 1-(1,1-dioxothian-2-yl)prop-2-yn-1-ol.

Molecular Properties

Compound Name1-(1,1-dioxothian-2-yl)prop-2-yn-1-ol
PubChem CID130171214
Molecular FormulaC8H12O3S
Molecular Weight188.25 g/mol
Exact Mass188.05
IUPAC Name1-(1,1-dioxothian-2-yl)prop-2-yn-1-ol
SMILESC#CC(O)C1CCCCS1(=O)=O
InChIInChI=1S/C8H12O3S/c1-2-7(9)8-5-3-4-6-12(8,10)11/h1,7-9H,3-6H2
InChIKeyQAPHCVLAMOPNOK-UHFFFAOYSA-N
XLogP-0.05
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1,1-dioxothian-2-yl)but-3-yn-1-ol
CID 115840028
1-(1,1-dioxothian-2-yl)-N-methylbut-3-yn-1-amine
CID 114977650
1-(1,1-dioxothian-2-yl)-2-methylbutan-1-ol
CID 115823354
2-cyclobutyl-1-(1,1-dioxothian-2-yl)ethanol
CID 115802354
1-(1,1-dioxothian-2-yl)-N-methylpent-4-yn-1-amine
CID 115859440
1-cyclooctylprop-2-yn-1-ol
CID 22150534
(1,1-dioxothian-2-yl)-(4-propan-2-ylphenyl)methanol
CID 104521153
(1,1-dioxothian-2-yl)-(3,4,5-trimethyl-1H-pyrrol-2-yl)methanol
CID 104521196
1-(1,1-dioxothian-2-yl)-3-methylbut-2-en-1-amine
CID 105004617
(1,1-dioxothian-2-yl)-(1H-pyrrol-2-yl)methanol
CID 104521192
(1,1-dioxothian-2-yl)-[2-(trifluoromethyl)phenyl]methanol
CID 115795998
1-(1,1-dioxothian-2-yl)-N-propylpent-4-yn-1-amine
CID 115859512

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothian-2-yl)prop-2-yn-1-ol?
The IUPAC name of 1-(1,1-dioxothian-2-yl)prop-2-yn-1-ol (CID 130171214) is 1-(1,1-dioxothian-2-yl)prop-2-yn-1-ol.
What is the SMILES notation for 1-(1,1-dioxothian-2-yl)prop-2-yn-1-ol?
The canonical SMILES for 1-(1,1-dioxothian-2-yl)prop-2-yn-1-ol is C#CC(O)C1CCCCS1(=O)=O.
What is the InChIKey of 1-(1,1-dioxothian-2-yl)prop-2-yn-1-ol?
The InChIKey is QAPHCVLAMOPNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3S/c1-2-7(9)8-5-3-4-6-12(8,10)11/h1,7-9H,3-6H2.
What are the key properties of 1-(1,1-dioxothian-2-yl)prop-2-yn-1-ol?
1-(1,1-dioxothian-2-yl)prop-2-yn-1-ol has a molecular weight of 188.25 g/mol, XLogP of -0.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothian-2-yl)prop-2-yn-1-ol is sourced from PubChem (CID 130171214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).