2-tert-butylsulfanyl-2-oxoacetate

C6H9O3S- — CID 140759614

IUPAC2-tert-butylsulfanyl-2-oxoacetate
SMILESCC(C)(C)SC(=O)C(=O)[O-]
InChIInChI=1S/C6H10O3S/c1-6(2,3)10-5(9)4(7)8/h1-3H3,(H,7,8)/p-1
InChIKeyFUVLHOKRGZVQQW-UHFFFAOYSA-M
MW161.20 g/mol
LogP-0.21
Rot. Bonds

About 2-tert-butylsulfanyl-2-oxoacetate

2-tert-butylsulfanyl-2-oxoacetate (PubChem CID 140759614) has the molecular formula C6H9O3S- and a molecular weight of 161.20 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-2-oxoacetate.

Molecular Properties

Compound Name2-tert-butylsulfanyl-2-oxoacetate
PubChem CID140759614
Molecular FormulaC6H9O3S-
Molecular Weight161.20 g/mol
Exact Mass161.03
IUPAC Name2-tert-butylsulfanyl-2-oxoacetate
SMILESCC(C)(C)SC(=O)C(=O)[O-]
InChIInChI=1S/C6H10O3S/c1-6(2,3)10-5(9)4(7)8/h1-3H3,(H,7,8)/p-1
InChIKeyFUVLHOKRGZVQQW-UHFFFAOYSA-M
XLogP-0.21
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.20
LogP ≤ 5-0.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dipotassium;2,2-dimethylpropanedioate
CID 87067111
potassium 2,2-dimethylpropanoate
CID 23662159
S-tert-butyl N,N-dimethylcarbamothioate
CID 71443254
dialuminum;tris(2,2-dimethylpropanedioate)
CID 160958498
copper 2,2-dimethylpropanedioate
CID 88802618
S-tert-butyl propanethioate
CID 10374582
bis(3,3-dimethyl-2-methylidenebutanoate);iron(2+)
CID 175333497
(2,2-dimethylpropanoate);docosakis(iron(3+));dodecakis(oxygen(2-));dodecahydroxide
CID 139166121
bis(nickel(2+));oxalate;carbonate
CID 173301316
bis(nickel(2+));oxalate;dihydrate
CID 172864701
silver;nickel(2+);oxalate
CID 159248899
barium(2+);bis(2,2-dimethylpropanoate)
CID 15120173

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanyl-2-oxoacetate?
The IUPAC name of 2-tert-butylsulfanyl-2-oxoacetate (CID 140759614) is 2-tert-butylsulfanyl-2-oxoacetate.
What is the SMILES notation for 2-tert-butylsulfanyl-2-oxoacetate?
The canonical SMILES for 2-tert-butylsulfanyl-2-oxoacetate is CC(C)(C)SC(=O)C(=O)[O-].
What is the InChIKey of 2-tert-butylsulfanyl-2-oxoacetate?
The InChIKey is FUVLHOKRGZVQQW-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10O3S/c1-6(2,3)10-5(9)4(7)8/h1-3H3,(H,7,8)/p-1.
What are the key properties of 2-tert-butylsulfanyl-2-oxoacetate?
2-tert-butylsulfanyl-2-oxoacetate has a molecular weight of 161.20 g/mol, XLogP of -0.21, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanyl-2-oxoacetate is sourced from PubChem (CID 140759614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).