5-methyl-4-oxo-1-propan-2-ylsulfanylhexane-3-sulfonate

C10H19O4S2- — CID 153455973

IUPAC5-methyl-4-oxo-1-propan-2-ylsulfanylhexane-3-sulfonate
SMILESCC(C)SCCC(C(=O)C(C)C)S(=O)(=O)[O-]
InChIInChI=1S/C10H20O4S2/c1-7(2)10(11)9(16(12,13)14)5-6-15-8(3)4/h7-9H,5-6H2,1-4H3,(H,12,13,14)/p-1
InChIKeyRSRWJIKYVCELRK-UHFFFAOYSA-M
MW267.39 g/mol
LogP1.66
Rot. Bonds7

About 5-methyl-4-oxo-1-propan-2-ylsulfanylhexane-3-sulfonate

5-methyl-4-oxo-1-propan-2-ylsulfanylhexane-3-sulfonate (PubChem CID 153455973) has the molecular formula C10H19O4S2- and a molecular weight of 267.39 g/mol. Its IUPAC name is 5-methyl-4-oxo-1-propan-2-ylsulfanylhexane-3-sulfonate.

Molecular Properties

Compound Name5-methyl-4-oxo-1-propan-2-ylsulfanylhexane-3-sulfonate
PubChem CID153455973
Molecular FormulaC10H19O4S2-
Molecular Weight267.39 g/mol
Exact Mass267.07
IUPAC Name5-methyl-4-oxo-1-propan-2-ylsulfanylhexane-3-sulfonate
SMILESCC(C)SCCC(C(=O)C(C)C)S(=O)(=O)[O-]
InChIInChI=1S/C10H20O4S2/c1-7(2)10(11)9(16(12,13)14)5-6-15-8(3)4/h7-9H,5-6H2,1-4H3,(H,12,13,14)/p-1
InChIKeyRSRWJIKYVCELRK-UHFFFAOYSA-M
XLogP1.66
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-propan-2-ylsulfanylethanesulfonamide
CID 130505725
bis(tetramethylphosphanium);sulfate
CID 87132356
N-(3-propan-2-ylsulfanylpropylsulfonyl)acetamide
CID 143656831
2-propan-2-ylsulfanylethyl prop-2-enoate
CID 58422252
4-amino-6-hydroxy-2-methylhexan-3-one
CID 88980975
4-butyl-2-methyloctan-3-one
CID 171426152
sodium 1,4-bis(2-methylhexoxy)-1,4-dioxobutane-2-sulfonate
CID 23671437
ethyl 2-(ethylamino)-4-propan-2-ylsulfanylbutanoate
CID 63033263
8-propan-2-ylsulfanyloctanoic acid
CID 18796036
(2S)-2-amino-4-(2-propan-2-ylsulfanylethylsulfanyl)butanoic acid
CID 134211967
sodium 1-hexoxy-1-oxotetradecane-2-sulfonate
CID 101190657
4-fluoro-2,7-dimethyloctan-3-one
CID 176842695

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-oxo-1-propan-2-ylsulfanylhexane-3-sulfonate?
The IUPAC name of 5-methyl-4-oxo-1-propan-2-ylsulfanylhexane-3-sulfonate (CID 153455973) is 5-methyl-4-oxo-1-propan-2-ylsulfanylhexane-3-sulfonate.
What is the SMILES notation for 5-methyl-4-oxo-1-propan-2-ylsulfanylhexane-3-sulfonate?
The canonical SMILES for 5-methyl-4-oxo-1-propan-2-ylsulfanylhexane-3-sulfonate is CC(C)SCCC(C(=O)C(C)C)S(=O)(=O)[O-].
What is the InChIKey of 5-methyl-4-oxo-1-propan-2-ylsulfanylhexane-3-sulfonate?
The InChIKey is RSRWJIKYVCELRK-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H20O4S2/c1-7(2)10(11)9(16(12,13)14)5-6-15-8(3)4/h7-9H,5-6H2,1-4H3,(H,12,13,14)/p-1.
What are the key properties of 5-methyl-4-oxo-1-propan-2-ylsulfanylhexane-3-sulfonate?
5-methyl-4-oxo-1-propan-2-ylsulfanylhexane-3-sulfonate has a molecular weight of 267.39 g/mol, XLogP of 1.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-oxo-1-propan-2-ylsulfanylhexane-3-sulfonate is sourced from PubChem (CID 153455973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).