(1,1-dioxothiolan-3-yl) formate

C5H8O4S — CID 90943234

IUPAC(1,1-dioxothiolan-3-yl) formate
SMILESO=COC1CCS(=O)(=O)C1
InChIInChI=1S/C5H8O4S/c6-4-9-5-1-2-10(7,8)3-5/h4-5H,1-3H2
InChIKeyXPJDNQVHORVOBP-UHFFFAOYSA-N
MW164.18 g/mol
LogP-0.65
Rot. Bonds2

About (1,1-dioxothiolan-3-yl) formate

(1,1-dioxothiolan-3-yl) formate (PubChem CID 90943234) has the molecular formula C5H8O4S and a molecular weight of 164.18 g/mol. Its IUPAC name is (1,1-dioxothiolan-3-yl) formate.

Molecular Properties

Compound Name(1,1-dioxothiolan-3-yl) formate
PubChem CID90943234
Molecular FormulaC5H8O4S
Molecular Weight164.18 g/mol
Exact Mass164.01
IUPAC Name(1,1-dioxothiolan-3-yl) formate
SMILESO=COC1CCS(=O)(=O)C1
InChIInChI=1S/C5H8O4S/c6-4-9-5-1-2-10(7,8)3-5/h4-5H,1-3H2
InChIKeyXPJDNQVHORVOBP-UHFFFAOYSA-N
XLogP-0.65
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.18
LogP ≤ 5-0.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-but-2-en-2-yloxythiolane 1,1-dioxide
CID 70631356
(1,1-dioxothiolan-3-yl) prop-2-enoate
CID 54012913
(3R)-3-cyclohexyloxythiolane 1,1-dioxide
CID 7039067
bis(1,1-dioxothiolan-3-yl) carbonate
CID 2835679
3-cyclohexyloxythiolane 1,1-dioxide
CID 4585423
3-prop-2-enylperoxythiolane 1,1-dioxide
CID 135235402
(1,1-dioxothiolan-3-yl) ethenesulfonate
CID 155217659
(3S)-3-ethoxythiolane 1,1-dioxide
CID 40511911
[(3R)-1,1-dioxothiolan-3-yl] sulfate
CID 7058872
(3S)-3-[2-[2-[(3S)-1,1-dioxothiolan-3-yl]oxyethoxy]ethoxy]thiolane 1,1-dioxide
CID 40549365
(3R)-3-propoxythiolane 1,1-dioxide
CID 51410713
2-(1,1-dioxothiolan-3-yl)oxy-N-ethylethanamine
CID 62336115

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothiolan-3-yl) formate?
The IUPAC name of (1,1-dioxothiolan-3-yl) formate (CID 90943234) is (1,1-dioxothiolan-3-yl) formate.
What is the SMILES notation for (1,1-dioxothiolan-3-yl) formate?
The canonical SMILES for (1,1-dioxothiolan-3-yl) formate is O=COC1CCS(=O)(=O)C1.
What is the InChIKey of (1,1-dioxothiolan-3-yl) formate?
The InChIKey is XPJDNQVHORVOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O4S/c6-4-9-5-1-2-10(7,8)3-5/h4-5H,1-3H2.
What are the key properties of (1,1-dioxothiolan-3-yl) formate?
(1,1-dioxothiolan-3-yl) formate has a molecular weight of 164.18 g/mol, XLogP of -0.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothiolan-3-yl) formate is sourced from PubChem (CID 90943234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).