(1,1-dioxo-2,5-dihydrothiophen-2-yl)methanol

C5H8O3S — CID 45083611

IUPAC(1,1-dioxo-2,5-dihydrothiophen-2-yl)methanol
SMILESO=S1(=O)CC=CC1CO
InChIInChI=1S/C5H8O3S/c6-4-5-2-1-3-9(5,7)8/h1-2,5-6H,3-4H2
InChIKeyBAGVYRLYERMLJF-UHFFFAOYSA-N
MW148.18 g/mol
LogP-0.67
Rot. Bonds1

About (1,1-dioxo-2,5-dihydrothiophen-2-yl)methanol

(1,1-dioxo-2,5-dihydrothiophen-2-yl)methanol (PubChem CID 45083611) has the molecular formula C5H8O3S and a molecular weight of 148.18 g/mol. Its IUPAC name is (1,1-dioxo-2,5-dihydrothiophen-2-yl)methanol.

Molecular Properties

Compound Name(1,1-dioxo-2,5-dihydrothiophen-2-yl)methanol
PubChem CID45083611
Molecular FormulaC5H8O3S
Molecular Weight148.18 g/mol
Exact Mass148.02
IUPAC Name(1,1-dioxo-2,5-dihydrothiophen-2-yl)methanol
SMILESO=S1(=O)CC=CC1CO
InChIInChI=1S/C5H8O3S/c6-4-5-2-1-3-9(5,7)8/h1-2,5-6H,3-4H2
InChIKeyBAGVYRLYERMLJF-UHFFFAOYSA-N
XLogP-0.67
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.18
LogP ≤ 5-0.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,1-dioxo-2,5-dihydrothiophen-2-yl)methanol?
The IUPAC name of (1,1-dioxo-2,5-dihydrothiophen-2-yl)methanol (CID 45083611) is (1,1-dioxo-2,5-dihydrothiophen-2-yl)methanol.
What is the SMILES notation for (1,1-dioxo-2,5-dihydrothiophen-2-yl)methanol?
The canonical SMILES for (1,1-dioxo-2,5-dihydrothiophen-2-yl)methanol is O=S1(=O)CC=CC1CO.
What is the InChIKey of (1,1-dioxo-2,5-dihydrothiophen-2-yl)methanol?
The InChIKey is BAGVYRLYERMLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O3S/c6-4-5-2-1-3-9(5,7)8/h1-2,5-6H,3-4H2.
What are the key properties of (1,1-dioxo-2,5-dihydrothiophen-2-yl)methanol?
(1,1-dioxo-2,5-dihydrothiophen-2-yl)methanol has a molecular weight of 148.18 g/mol, XLogP of -0.67, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxo-2,5-dihydrothiophen-2-yl)methanol is sourced from PubChem (CID 45083611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).