[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]methanedithioic acid

C7H12O3S2 — CID 174864442

IUPAC[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]methanedithioic acid
SMILESCC(C)(C)OC(=O)COC(=S)S
InChIInChI=1S/C7H12O3S2/c1-7(2,3)10-5(8)4-9-6(11)12/h4H2,1-3H3,(H,11,12)
InChIKeyHKICURQPDYZPFU-UHFFFAOYSA-N
MW208.30 g/mol
LogP1.56
Rot. Bonds2

About [2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]methanedithioic acid

[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]methanedithioic acid (PubChem CID 174864442) has the molecular formula C7H12O3S2 and a molecular weight of 208.30 g/mol. Its IUPAC name is [2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]methanedithioic acid.

Molecular Properties

Compound Name[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]methanedithioic acid
PubChem CID174864442
Molecular FormulaC7H12O3S2
Molecular Weight208.30 g/mol
Exact Mass208.02
IUPAC Name[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]methanedithioic acid
SMILESCC(C)(C)OC(=O)COC(=S)S
InChIInChI=1S/C7H12O3S2/c1-7(2,3)10-5(8)4-9-6(11)12/h4H2,1-3H3,(H,11,12)
InChIKeyHKICURQPDYZPFU-UHFFFAOYSA-N
XLogP1.56
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethanethioic S-acid
CID 89359351
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] cyclobutanecarboxylate
CID 142797891
tert-butyl 4-amino-3,3-dimethyl-4-sulfanylidenebutanoate
CID 159433945
bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-aminopentanedioate
CID 87686493
tert-butyl 2-aminoacetate;ethane
CID 143116857
tert-butyl 2-(2,2-dimethylpropoxy)acetate
CID 158641779
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 123862348
ethyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]acetate
CID 125471896
tert-butyl 3-(carbamothioylamino)propanoate
CID 87529411
ditert-butyl pentanedioate
CID 3016405
tert-butyl propanoate;hydrobromide
CID 172778720
tert-butyl 2-(2-chloroethoxy)acetate
CID 12573419

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]methanedithioic acid?
The IUPAC name of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]methanedithioic acid (CID 174864442) is [2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]methanedithioic acid.
What is the SMILES notation for [2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]methanedithioic acid?
The canonical SMILES for [2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]methanedithioic acid is CC(C)(C)OC(=O)COC(=S)S.
What is the InChIKey of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]methanedithioic acid?
The InChIKey is HKICURQPDYZPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S2/c1-7(2,3)10-5(8)4-9-6(11)12/h4H2,1-3H3,(H,11,12).
What are the key properties of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]methanedithioic acid?
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]methanedithioic acid has a molecular weight of 208.30 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]methanedithioic acid is sourced from PubChem (CID 174864442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).