(3-methyloxolan-3-yl)methoxymethanedithioic acid

C7H12O2S2 — CID 175489362

IUPAC(3-methyloxolan-3-yl)methoxymethanedithioic acid
SMILESCC1(COC(=S)S)CCOC1
InChIInChI=1S/C7H12O2S2/c1-7(2-3-8-4-7)5-9-6(10)11/h2-5H2,1H3,(H,10,11)
InChIKeyUKLIPGDSIFERPW-UHFFFAOYSA-N
MW192.30 g/mol
LogP1.64
Rot. Bonds2

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

(3-methyloxolan-3-yl)methoxymethanedithioic acid (PubChem CID 175489362) has the molecular formula C7H12O2S2 and a molecular weight of 192.30 g/mol. Its IUPAC name is (3-methyloxolan-3-yl)methoxymethanedithioic acid.

Molecular Properties

Compound Name(3-methyloxolan-3-yl)methoxymethanedithioic acid
PubChem CID175489362
Molecular FormulaC7H12O2S2
Molecular Weight192.30 g/mol
Exact Mass192.03
IUPAC Name(3-methyloxolan-3-yl)methoxymethanedithioic acid
SMILESCC1(COC(=S)S)CCOC1
InChIInChI=1S/C7H12O2S2/c1-7(2-3-8-4-7)5-9-6(10)11/h2-5H2,1H3,(H,10,11)
InChIKeyUKLIPGDSIFERPW-UHFFFAOYSA-N
XLogP1.64
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 ≤ 51.64
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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Frequently Asked Questions

What is the IUPAC name of (3-methyloxolan-3-yl)methoxymethanedithioic acid?
The IUPAC name of (3-methyloxolan-3-yl)methoxymethanedithioic acid (CID 175489362) is (3-methyloxolan-3-yl)methoxymethanedithioic acid.
What is the SMILES notation for (3-methyloxolan-3-yl)methoxymethanedithioic acid?
The canonical SMILES for (3-methyloxolan-3-yl)methoxymethanedithioic acid is CC1(COC(=S)S)CCOC1.
What is the InChIKey of (3-methyloxolan-3-yl)methoxymethanedithioic acid?
The InChIKey is UKLIPGDSIFERPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S2/c1-7(2-3-8-4-7)5-9-6(10)11/h2-5H2,1H3,(H,10,11).
What are the key properties of (3-methyloxolan-3-yl)methoxymethanedithioic acid?
(3-methyloxolan-3-yl)methoxymethanedithioic acid has a molecular weight of 192.30 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyloxolan-3-yl)methoxymethanedithioic acid is sourced from PubChem (CID 175489362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).