(4-methyloxolan-3-yl)methoxymethanedithioic acid

C7H12O2S2 — CID 175489217

IUPAC(4-methyloxolan-3-yl)methoxymethanedithioic acid
SMILESCC1COCC1COC(=S)S
InChIInChI=1S/C7H12O2S2/c1-5-2-8-3-6(5)4-9-7(10)11/h5-6H,2-4H2,1H3,(H,10,11)
InChIKeyFANLNOQMAAAIHA-UHFFFAOYSA-N
MW192.30 g/mol
LogP1.50
Rot. Bonds2

About (4-methyloxolan-3-yl)methoxymethanedithioic acid

(4-methyloxolan-3-yl)methoxymethanedithioic acid (PubChem CID 175489217) has the molecular formula C7H12O2S2 and a molecular weight of 192.30 g/mol. Its IUPAC name is (4-methyloxolan-3-yl)methoxymethanedithioic acid.

Molecular Properties

Compound Name(4-methyloxolan-3-yl)methoxymethanedithioic acid
PubChem CID175489217
Molecular FormulaC7H12O2S2
Molecular Weight192.30 g/mol
Exact Mass192.03
IUPAC Name(4-methyloxolan-3-yl)methoxymethanedithioic acid
SMILESCC1COCC1COC(=S)S
InChIInChI=1S/C7H12O2S2/c1-5-2-8-3-6(5)4-9-7(10)11/h5-6H,2-4H2,1H3,(H,10,11)
InChIKeyFANLNOQMAAAIHA-UHFFFAOYSA-N
XLogP1.50
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

O-[(4-methyloxolan-3-yl)methyl] methylsulfanylmethanethioate
CID 163391375
(3-Methyloxolan-3-yl)methoxymethanedithioic acid
CID 175489362
(S)-O-((Tetrahydrofuran-3-yl)methyl) ethanethioate
CID 168443987

Frequently Asked Questions

What is the IUPAC name of (4-methyloxolan-3-yl)methoxymethanedithioic acid?
The IUPAC name of (4-methyloxolan-3-yl)methoxymethanedithioic acid (CID 175489217) is (4-methyloxolan-3-yl)methoxymethanedithioic acid.
What is the SMILES notation for (4-methyloxolan-3-yl)methoxymethanedithioic acid?
The canonical SMILES for (4-methyloxolan-3-yl)methoxymethanedithioic acid is CC1COCC1COC(=S)S.
What is the InChIKey of (4-methyloxolan-3-yl)methoxymethanedithioic acid?
The InChIKey is FANLNOQMAAAIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S2/c1-5-2-8-3-6(5)4-9-7(10)11/h5-6H,2-4H2,1H3,(H,10,11).
What are the key properties of (4-methyloxolan-3-yl)methoxymethanedithioic acid?
(4-methyloxolan-3-yl)methoxymethanedithioic acid has a molecular weight of 192.30 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyloxolan-3-yl)methoxymethanedithioic acid is sourced from PubChem (CID 175489217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).