disodium;3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopropane-1,1-dithiolate

C12H20Na2O4S2 — CID 88515399

IUPACdisodium;3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopropane-1,1-dithiolate
SMILESCC(C)(C)OC(=O)C(C(=O)OC(C)(C)C)C([S-])[S-].[Na+].[Na+]
InChIInChI=1S/C12H22O4S2.2Na/c1-11(2,3)15-8(13)7(10(17)18)9(14)16-12(4,5)6;;/h7,10,17-18H,1-6H3;;/q;2*+1/p-2
InChIKeySBTLHTHCEOFMAF-UHFFFAOYSA-L
MW338.40 g/mol
LogP-4.29
Rot. Bonds3

About disodium;3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopropane-1,1-dithiolate

disodium;3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopropane-1,1-dithiolate (PubChem CID 88515399) has the molecular formula C12H20Na2O4S2 and a molecular weight of 338.40 g/mol. Its IUPAC name is disodium;3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopropane-1,1-dithiolate.

Molecular Properties

Compound Namedisodium;3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopropane-1,1-dithiolate
PubChem CID88515399
Molecular FormulaC12H20Na2O4S2
Molecular Weight338.40 g/mol
Exact Mass338.06
IUPAC Namedisodium;3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopropane-1,1-dithiolate
SMILESCC(C)(C)OC(=O)C(C(=O)OC(C)(C)C)C([S-])[S-].[Na+].[Na+]
InChIInChI=1S/C12H22O4S2.2Na/c1-11(2,3)15-8(13)7(10(17)18)9(14)16-12(4,5)6;;/h7,10,17-18H,1-6H3;;/q;2*+1/p-2
InChIKeySBTLHTHCEOFMAF-UHFFFAOYSA-L
XLogP-4.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 5-4.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

ditert-butyl 2-[bis(sulfanyl)methyl]propanedioate
CID 88515400
ditert-butyl 2-(1-bromoethyl)propanedioate
CID 175061152
azane;ditert-butyl 2-(1-bromoethyl)propanedioate
CID 175061151
(2S)-2-[amino(hydroxy)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 174431391
4-amino-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pentanoic acid
CID 87342926
3-amino-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 174431807
tert-butyl (2S)-2-bromopropanoate
CID 12882378
tert-butyl 2-fluoropropanoate
CID 91554233
tert-butyl (2S)-2-aminopropanoate;dihydrochloride
CID 142726161
tert-butyl (2S,3S)-2,3-dihydroxybutanoate
CID 24741378
(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylbutanoic acid
CID 174297435
2-amino-3-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 175598067

Frequently Asked Questions

What is the IUPAC name of disodium;3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopropane-1,1-dithiolate?
The IUPAC name of disodium;3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopropane-1,1-dithiolate (CID 88515399) is disodium;3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopropane-1,1-dithiolate.
What is the SMILES notation for disodium;3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopropane-1,1-dithiolate?
The canonical SMILES for disodium;3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopropane-1,1-dithiolate is CC(C)(C)OC(=O)C(C(=O)OC(C)(C)C)C([S-])[S-].[Na+].[Na+].
What is the InChIKey of disodium;3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopropane-1,1-dithiolate?
The InChIKey is SBTLHTHCEOFMAF-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H22O4S2.2Na/c1-11(2,3)15-8(13)7(10(17)18)9(14)16-12(4,5)6;;/h7,10,17-18H,1-6H3;;/q;2*+1/p-2.
What are the key properties of disodium;3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopropane-1,1-dithiolate?
disodium;3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopropane-1,1-dithiolate has a molecular weight of 338.40 g/mol, XLogP of -4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopropane-1,1-dithiolate is sourced from PubChem (CID 88515399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).