(3S)-2,2-dimethyl-3-methylsulfanylsulfonyloxybutane

C7H16O3S2 — CID 124639970

IUPAC(3S)-2,2-dimethyl-3-methylsulfanylsulfonyloxybutane
SMILESCSS(=O)(=O)O[C@@H](C)C(C)(C)C
InChIInChI=1S/C7H16O3S2/c1-6(7(2,3)4)10-12(8,9)11-5/h6H,1-5H3/t6-/m0/s1
InChIKeySYIMLZGIOFYRRA-LURJTMIESA-N
MW212.34 g/mol
LogP2.05
Rot. Bonds3

About (3S)-2,2-dimethyl-3-methylsulfanylsulfonyloxybutane

(3S)-2,2-dimethyl-3-methylsulfanylsulfonyloxybutane (PubChem CID 124639970) has the molecular formula C7H16O3S2 and a molecular weight of 212.34 g/mol. Its IUPAC name is (3S)-2,2-dimethyl-3-methylsulfanylsulfonyloxybutane.

Molecular Properties

Compound Name(3S)-2,2-dimethyl-3-methylsulfanylsulfonyloxybutane
PubChem CID124639970
Molecular FormulaC7H16O3S2
Molecular Weight212.34 g/mol
Exact Mass212.05
IUPAC Name(3S)-2,2-dimethyl-3-methylsulfanylsulfonyloxybutane
SMILESCSS(=O)(=O)O[C@@H](C)C(C)(C)C
InChIInChI=1S/C7H16O3S2/c1-6(7(2,3)4)10-12(8,9)11-5/h6H,1-5H3/t6-/m0/s1
InChIKeySYIMLZGIOFYRRA-LURJTMIESA-N
XLogP2.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.34
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-2,2-dimethyl-3-methylsulfonyloxybutyl] methanesulfonate
CID 124927583
[(2R)-3,3-dimethylbutan-2-yl]oxy-methyl-oxophosphanium
CID 52947808
3-(2-methylbutan-2-ylsulfonyloxy)butan-2-yl 2-methylbutane-2-sulfonate
CID 89439372
3,3,4,4-tetrafluorobutan-2-yl methanesulfonate
CID 150953527
[1-(3,3-dimethylbutan-2-yloxy)-1-oxopropan-2-yl] 2-methylpropanoate
CID 157440334
[(3R,6R)-2,7-dimethyl-6-methylsulfonyloxyoctan-3-yl] methanesulfonate
CID 134886096
3-methylpentan-2-yl methanesulfonate
CID 89448678
butan-2-yl tert-butyl sulfate
CID 88545574
1-fluoroethyl methanesulfonate
CID 21114842
2,2-dimethyl-3-methylsulfanylpentane
CID 123924936
3-ethylpentan-2-yl methanesulfonate
CID 91373609
(3R)-3-[chloro(methyl)phosphoryl]oxy-2,2-dimethylbutane
CID 129373323

Frequently Asked Questions

What is the IUPAC name of (3S)-2,2-dimethyl-3-methylsulfanylsulfonyloxybutane?
The IUPAC name of (3S)-2,2-dimethyl-3-methylsulfanylsulfonyloxybutane (CID 124639970) is (3S)-2,2-dimethyl-3-methylsulfanylsulfonyloxybutane.
What is the SMILES notation for (3S)-2,2-dimethyl-3-methylsulfanylsulfonyloxybutane?
The canonical SMILES for (3S)-2,2-dimethyl-3-methylsulfanylsulfonyloxybutane is CSS(=O)(=O)O[C@@H](C)C(C)(C)C.
What is the InChIKey of (3S)-2,2-dimethyl-3-methylsulfanylsulfonyloxybutane?
The InChIKey is SYIMLZGIOFYRRA-LURJTMIESA-N. The full InChI is InChI=1S/C7H16O3S2/c1-6(7(2,3)4)10-12(8,9)11-5/h6H,1-5H3/t6-/m0/s1.
What are the key properties of (3S)-2,2-dimethyl-3-methylsulfanylsulfonyloxybutane?
(3S)-2,2-dimethyl-3-methylsulfanylsulfonyloxybutane has a molecular weight of 212.34 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,2-dimethyl-3-methylsulfanylsulfonyloxybutane is sourced from PubChem (CID 124639970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).