(2,2-dioxooxathiolan-3-yl)methanol

C4H8O4S — CID 154005976

IUPAC(2,2-dioxooxathiolan-3-yl)methanol
SMILESO=S1(=O)OCCC1CO
InChIInChI=1S/C4H8O4S/c5-3-4-1-2-8-9(4,6)7/h4-5H,1-3H2
InChIKeyRPTDHBKAKOCTTA-UHFFFAOYSA-N
MW152.17 g/mol
LogP-0.90
Rot. Bonds1

About (2,2-dioxooxathiolan-3-yl)methanol

(2,2-dioxooxathiolan-3-yl)methanol (PubChem CID 154005976) has the molecular formula C4H8O4S and a molecular weight of 152.17 g/mol. Its IUPAC name is (2,2-dioxooxathiolan-3-yl)methanol.

Molecular Properties

Compound Name(2,2-dioxooxathiolan-3-yl)methanol
PubChem CID154005976
Molecular FormulaC4H8O4S
Molecular Weight152.17 g/mol
Exact Mass152.01
IUPAC Name(2,2-dioxooxathiolan-3-yl)methanol
SMILESO=S1(=O)OCCC1CO
InChIInChI=1S/C4H8O4S/c5-3-4-1-2-8-9(4,6)7/h4-5H,1-3H2
InChIKeyRPTDHBKAKOCTTA-UHFFFAOYSA-N
XLogP-0.90
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.17
LogP ≤ 5-0.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-ethenyloxathiolane 2,2-dioxide
CID 59021308
3-bromooxathiolane 2,2-dioxide
CID 71376473
3-methyl-1,5,2,4-dioxadithiocane 2,2,4,4-tetraoxide;propane-1,3-diol
CID 88690323
[(2R)-1,1-dioxothian-2-yl]methanol
CID 94865465
(2,2-dioxooxathiolan-3-yl) ethyl carbonate
CID 90002943
[(4S,7S)-7-(hydroxymethyl)-2,2-dioxo-1,3,2-dioxathiepan-4-yl]methanol
CID 15417110
(2,2-dioxooxathiolan-3-yl) 2,2-dimethylpropanoate
CID 90002320
3-fluorooxathiepane 2,2-dioxide
CID 89251516
[4-(hydroxymethyl)cyclohexyl]methanol;oxirane
CID 87065906
oxan-4-ylmethanol
CID 2773573
4-ethyloxathiazinane 2,2-dioxide
CID 86001876
4-iodo-1,3,2-dioxathiane 2,2-dioxide
CID 146263623

Frequently Asked Questions

What is the IUPAC name of (2,2-dioxooxathiolan-3-yl)methanol?
The IUPAC name of (2,2-dioxooxathiolan-3-yl)methanol (CID 154005976) is (2,2-dioxooxathiolan-3-yl)methanol.
What is the SMILES notation for (2,2-dioxooxathiolan-3-yl)methanol?
The canonical SMILES for (2,2-dioxooxathiolan-3-yl)methanol is O=S1(=O)OCCC1CO.
What is the InChIKey of (2,2-dioxooxathiolan-3-yl)methanol?
The InChIKey is RPTDHBKAKOCTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O4S/c5-3-4-1-2-8-9(4,6)7/h4-5H,1-3H2.
What are the key properties of (2,2-dioxooxathiolan-3-yl)methanol?
(2,2-dioxooxathiolan-3-yl)methanol has a molecular weight of 152.17 g/mol, XLogP of -0.90, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dioxooxathiolan-3-yl)methanol is sourced from PubChem (CID 154005976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).