1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)ethanol

C6H10O3S — CID 45086226

IUPAC1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)ethanol
SMILESCC(O)C1=CCS(=O)(=O)C1
InChIInChI=1S/C6H10O3S/c1-5(7)6-2-3-10(8,9)4-6/h2,5,7H,3-4H2,1H3
InChIKeyLKERSNGHTZZXMB-UHFFFAOYSA-N
MW162.21 g/mol
LogP-0.28
Rot. Bonds1

About 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)ethanol

1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)ethanol (PubChem CID 45086226) has the molecular formula C6H10O3S and a molecular weight of 162.21 g/mol. Its IUPAC name is 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)ethanol.

Molecular Properties

Compound Name1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)ethanol
PubChem CID45086226
Molecular FormulaC6H10O3S
Molecular Weight162.21 g/mol
Exact Mass162.04
IUPAC Name1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)ethanol
SMILESCC(O)C1=CCS(=O)(=O)C1
InChIInChI=1S/C6H10O3S/c1-5(7)6-2-3-10(8,9)4-6/h2,5,7H,3-4H2,1H3
InChIKeyLKERSNGHTZZXMB-UHFFFAOYSA-N
XLogP-0.28
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.21
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Methyl-4-hydroxy-2-sulfolene
CID 12239386
3-Hydroxy-5-pentyl-2,3-dihydrothiophene-1,1-dioxide
CID 16756467
5-Ethyl-1,1-dioxo-2,3-dihydrothiophen-3-ol
CID 134843026
(2E)-3,7-dimethyl-1-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)octa-2,6-dien-1-ol
CID 11119634
(E)-2-methyl-4-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)but-2-en-1-ol
CID 14565894
3-Methyl-1-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)but-2-en-1-ol
CID 15188592
(E)-5-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-2-methylpent-2-en-1-ol
CID 21727422
(Z)-2-methyl-4-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)but-2-en-1-ol
CID 21727430
(1,1-Dioxo-2,5-dihydrothiophen-3-yl)methanol
CID 20622916
1-(1,1-Dioxo-2,5-dihydrothiophen-2-yl)ethanol
CID 45086229
(1R)-1-(2,5-dihydrothiophen-3-yl)ethanol
CID 141892179
1-(2,5-Dihydrothiophen-3-yl)ethanol
CID 141892181

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)ethanol?
The IUPAC name of 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)ethanol (CID 45086226) is 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)ethanol.
What is the SMILES notation for 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)ethanol?
The canonical SMILES for 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)ethanol is CC(O)C1=CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)ethanol?
The InChIKey is LKERSNGHTZZXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3S/c1-5(7)6-2-3-10(8,9)4-6/h2,5,7H,3-4H2,1H3.
What are the key properties of 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)ethanol?
1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)ethanol has a molecular weight of 162.21 g/mol, XLogP of -0.28, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)ethanol is sourced from PubChem (CID 45086226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).