1-(1,1-dioxothiolan-3-yl)hex-4-yn-1-ol

C10H16O3S — CID 104804177

IUPAC1-(1,1-dioxothiolan-3-yl)hex-4-yn-1-ol
SMILESCC#CCCC(O)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H16O3S/c1-2-3-4-5-10(11)9-6-7-14(12,13)8-9/h9-11H,4-8H2,1H3
InChIKeyGUDOUQJTBDORFV-UHFFFAOYSA-N
MW216.30 g/mol
LogP0.59
Rot. Bonds3

About 1-(1,1-dioxothiolan-3-yl)hex-4-yn-1-ol

1-(1,1-dioxothiolan-3-yl)hex-4-yn-1-ol (PubChem CID 104804177) has the molecular formula C10H16O3S and a molecular weight of 216.30 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)hex-4-yn-1-ol.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)hex-4-yn-1-ol
PubChem CID104804177
Molecular FormulaC10H16O3S
Molecular Weight216.30 g/mol
Exact Mass216.08
IUPAC Name1-(1,1-dioxothiolan-3-yl)hex-4-yn-1-ol
SMILESCC#CCCC(O)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H16O3S/c1-2-3-4-5-10(11)9-6-7-14(12,13)8-9/h9-11H,4-8H2,1H3
InChIKeyGUDOUQJTBDORFV-UHFFFAOYSA-N
XLogP0.59
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.30
LogP ≤ 50.59
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-dioxothiolan-3-yl)-N-propylhex-4-yn-1-amine
CID 113455496
1-(1,1-dioxothiolan-3-yl)-2-(methylamino)ethanol
CID 82279875
1-(1,1-dioxothiolan-3-yl)-3-(oxolan-2-yl)propan-1-ol
CID 115336434
3-(1,1-dioxothiolan-3-yl)-4-methylpentan-2-ol
CID 62913879
1-cycloheptylhept-5-yn-2-ol
CID 115833770
2-(1,1-dioxothiolan-3-yl)-N-pent-3-ynylacetamide
CID 115977379
2-(1,1-dioxothiolan-3-yl)propanoic acid
CID 57370502
2-(2-bicyclo[2.2.1]heptanyl)-1-(1,1-dioxothiolan-3-yl)ethanol
CID 113289694
1-(1,1-dioxothiolan-3-yl)-2-(2-methoxyphenyl)ethanol
CID 64904593
1-(1,1-dioxothiolan-3-yl)-5,5,5-trifluoropentan-1-amine
CID 115517578
1-(1,1-dioxothiolan-3-yl)-3-methylidenepentan-1-amine
CID 115336537
1-(1,1-dioxothiolan-3-yl)-2-methylprop-2-en-1-amine
CID 115336612

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)hex-4-yn-1-ol?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)hex-4-yn-1-ol (CID 104804177) is 1-(1,1-dioxothiolan-3-yl)hex-4-yn-1-ol.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)hex-4-yn-1-ol?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)hex-4-yn-1-ol is CC#CCCC(O)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)hex-4-yn-1-ol?
The InChIKey is GUDOUQJTBDORFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3S/c1-2-3-4-5-10(11)9-6-7-14(12,13)8-9/h9-11H,4-8H2,1H3.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)hex-4-yn-1-ol?
1-(1,1-dioxothiolan-3-yl)hex-4-yn-1-ol has a molecular weight of 216.30 g/mol, XLogP of 0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)hex-4-yn-1-ol is sourced from PubChem (CID 104804177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).