[(2-methyl-4-oxopentan-3-yl)disulfanyl] hydrogen carbonate

C7H12O4S2 — CID 155227481

IUPAC[(2-methyl-4-oxopentan-3-yl)disulfanyl] hydrogen carbonate
SMILESCC(=O)C(SSOC(=O)O)C(C)C
InChIInChI=1S/C7H12O4S2/c1-4(2)6(5(3)8)12-13-11-7(9)10/h4,6H,1-3H3,(H,9,10)
InChIKeyMYGWZOFRIJILNX-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.59
Rot. Bonds5

About [(2-methyl-4-oxopentan-3-yl)disulfanyl] hydrogen carbonate

[(2-methyl-4-oxopentan-3-yl)disulfanyl] hydrogen carbonate (PubChem CID 155227481) has the molecular formula C7H12O4S2 and a molecular weight of 224.30 g/mol. Its IUPAC name is [(2-methyl-4-oxopentan-3-yl)disulfanyl] hydrogen carbonate.

Molecular Properties

Compound Name[(2-methyl-4-oxopentan-3-yl)disulfanyl] hydrogen carbonate
PubChem CID155227481
Molecular FormulaC7H12O4S2
Molecular Weight224.30 g/mol
Exact Mass224.02
IUPAC Name[(2-methyl-4-oxopentan-3-yl)disulfanyl] hydrogen carbonate
SMILESCC(=O)C(SSOC(=O)O)C(C)C
InChIInChI=1S/C7H12O4S2/c1-4(2)6(5(3)8)12-13-11-7(9)10/h4,6H,1-3H3,(H,9,10)
InChIKeyMYGWZOFRIJILNX-UHFFFAOYSA-N
XLogP2.59
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-methyl-2-propylsulfanylbutanoic acid
CID 43188406
2-(2-methoxy-2-oxoethyl)sulfanyl-3-methylbutanoic acid
CID 43617838
azane;2-(1-carboxyethyldisulfanyl)propanoic acid
CID 173332153
(1-acetyloxyethyldisulfanyl) benzoate
CID 174832481
acetic acid;ruthenium
CID 175502908
ethyl 2-[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl]sulfanylacetate
CID 29378721
ethyl 6-amino-3,4-dimethyl-6-oxohexanoate
CID 59188853
2-tert-butylsulfanyl-3-methylbutanoic acid
CID 19381276
(1-hydroxy-2-methylpropyl) hydrogen carbonate
CID 141230497
2-methylpropanoic acid;ruthenium
CID 88674751
3,4-dimethylpentan-2-one;sulfane
CID 158809949
acetic acid;2-methylbutane
CID 172862544

Frequently Asked Questions

What is the IUPAC name of [(2-methyl-4-oxopentan-3-yl)disulfanyl] hydrogen carbonate?
The IUPAC name of [(2-methyl-4-oxopentan-3-yl)disulfanyl] hydrogen carbonate (CID 155227481) is [(2-methyl-4-oxopentan-3-yl)disulfanyl] hydrogen carbonate.
What is the SMILES notation for [(2-methyl-4-oxopentan-3-yl)disulfanyl] hydrogen carbonate?
The canonical SMILES for [(2-methyl-4-oxopentan-3-yl)disulfanyl] hydrogen carbonate is CC(=O)C(SSOC(=O)O)C(C)C.
What is the InChIKey of [(2-methyl-4-oxopentan-3-yl)disulfanyl] hydrogen carbonate?
The InChIKey is MYGWZOFRIJILNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4S2/c1-4(2)6(5(3)8)12-13-11-7(9)10/h4,6H,1-3H3,(H,9,10).
What are the key properties of [(2-methyl-4-oxopentan-3-yl)disulfanyl] hydrogen carbonate?
[(2-methyl-4-oxopentan-3-yl)disulfanyl] hydrogen carbonate has a molecular weight of 224.30 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-methyl-4-oxopentan-3-yl)disulfanyl] hydrogen carbonate is sourced from PubChem (CID 155227481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).