2-methyloxane-4-sulfinic acid

C6H12O3S — CID 165449790

IUPAC2-methyloxane-4-sulfinic acid
SMILESCC1CC(S(=O)O)CCO1
InChIInChI=1S/C6H12O3S/c1-5-4-6(10(7)8)2-3-9-5/h5-6H,2-4H2,1H3,(H,7,8)
InChIKeyPVEFZYYUWYAWMX-UHFFFAOYSA-N
MW164.23 g/mol
LogP0.78
Rot. Bonds1

About 2-methyloxane-4-sulfinic acid

2-methyloxane-4-sulfinic acid (PubChem CID 165449790) has the molecular formula C6H12O3S and a molecular weight of 164.23 g/mol. Its IUPAC name is 2-methyloxane-4-sulfinic acid.

Molecular Properties

Compound Name2-methyloxane-4-sulfinic acid
PubChem CID165449790
Molecular FormulaC6H12O3S
Molecular Weight164.23 g/mol
Exact Mass164.05
IUPAC Name2-methyloxane-4-sulfinic acid
SMILESCC1CC(S(=O)O)CCO1
InChIInChI=1S/C6H12O3S/c1-5-4-6(10(7)8)2-3-9-5/h5-6H,2-4H2,1H3,(H,7,8)
InChIKeyPVEFZYYUWYAWMX-UHFFFAOYSA-N
XLogP0.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyloxane-4-carboxylic acid
CID 3729256
oxetane-2-sulfinic acid
CID 172704038
(4R)-2,4-dimethyloxane
CID 129313541
2,4-dimethyloxane;methane;methanol
CID 145467505
cyano 2-methyloxane-4-carboxylate
CID 123726921
2,4-dimethyloxane;ethane
CID 143101228
2,4-dimethyloxane;ethene;methanol
CID 145468065
bis(2-methyloxan-4-yl) carbonate
CID 178178580
(2-methyloxan-4-yl)phosphane
CID 156867096
acetylene;2,4-dimethyloxane
CID 142252938
ethyl 2-methyloxane-4-carboxylate
CID 131105017
(1R)-1-[(2S,4R)-2-methyloxan-4-yl]ethanol
CID 97044423

Frequently Asked Questions

What is the IUPAC name of 2-methyloxane-4-sulfinic acid?
The IUPAC name of 2-methyloxane-4-sulfinic acid (CID 165449790) is 2-methyloxane-4-sulfinic acid.
What is the SMILES notation for 2-methyloxane-4-sulfinic acid?
The canonical SMILES for 2-methyloxane-4-sulfinic acid is CC1CC(S(=O)O)CCO1.
What is the InChIKey of 2-methyloxane-4-sulfinic acid?
The InChIKey is PVEFZYYUWYAWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3S/c1-5-4-6(10(7)8)2-3-9-5/h5-6H,2-4H2,1H3,(H,7,8).
What are the key properties of 2-methyloxane-4-sulfinic acid?
2-methyloxane-4-sulfinic acid has a molecular weight of 164.23 g/mol, XLogP of 0.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyloxane-4-sulfinic acid is sourced from PubChem (CID 165449790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).