(1R,5R)-5-methyl-1-methylsulfonylsulfonylbicyclo[3.1.0]hexan-2-one

C8H12O5S2 — CID 101235619

IUPAC(1R,5R)-5-methyl-1-methylsulfonylsulfonylbicyclo[3.1.0]hexan-2-one
SMILESC[C@]12CCC(=O)[C@@]1(S(=O)(=O)S(C)(=O)=O)C2
InChIInChI=1S/C8H12O5S2/c1-7-4-3-6(9)8(7,5-7)15(12,13)14(2,10)11/h3-5H2,1-2H3/t7-,8+/m1/s1
InChIKeyCWCQQYKSAVOACI-SFYZADRCSA-N
MW252.31 g/mol
LogP-0.13
Rot. Bonds2

About (1R,5R)-5-methyl-1-methylsulfonylsulfonylbicyclo[3.1.0]hexan-2-one

(1R,5R)-5-methyl-1-methylsulfonylsulfonylbicyclo[3.1.0]hexan-2-one (PubChem CID 101235619) has the molecular formula C8H12O5S2 and a molecular weight of 252.31 g/mol. Its IUPAC name is (1R,5R)-5-methyl-1-methylsulfonylsulfonylbicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1R,5R)-5-methyl-1-methylsulfonylsulfonylbicyclo[3.1.0]hexan-2-one
PubChem CID101235619
Molecular FormulaC8H12O5S2
Molecular Weight252.31 g/mol
Exact Mass252.01
IUPAC Name(1R,5R)-5-methyl-1-methylsulfonylsulfonylbicyclo[3.1.0]hexan-2-one
SMILESC[C@]12CCC(=O)[C@@]1(S(=O)(=O)S(C)(=O)=O)C2
InChIInChI=1S/C8H12O5S2/c1-7-4-3-6(9)8(7,5-7)15(12,13)14(2,10)11/h3-5H2,1-2H3/t7-,8+/m1/s1
InChIKeyCWCQQYKSAVOACI-SFYZADRCSA-N
XLogP-0.13
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 5-0.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5R)-5-methyl-1-methylsulfonylsulfonylbicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1R,5R)-5-methyl-1-methylsulfonylsulfonylbicyclo[3.1.0]hexan-2-one (CID 101235619) is (1R,5R)-5-methyl-1-methylsulfonylsulfonylbicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1R,5R)-5-methyl-1-methylsulfonylsulfonylbicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1R,5R)-5-methyl-1-methylsulfonylsulfonylbicyclo[3.1.0]hexan-2-one is C[C@]12CCC(=O)[C@@]1(S(=O)(=O)S(C)(=O)=O)C2.
What is the InChIKey of (1R,5R)-5-methyl-1-methylsulfonylsulfonylbicyclo[3.1.0]hexan-2-one?
The InChIKey is CWCQQYKSAVOACI-SFYZADRCSA-N. The full InChI is InChI=1S/C8H12O5S2/c1-7-4-3-6(9)8(7,5-7)15(12,13)14(2,10)11/h3-5H2,1-2H3/t7-,8+/m1/s1.
What are the key properties of (1R,5R)-5-methyl-1-methylsulfonylsulfonylbicyclo[3.1.0]hexan-2-one?
(1R,5R)-5-methyl-1-methylsulfonylsulfonylbicyclo[3.1.0]hexan-2-one has a molecular weight of 252.31 g/mol, XLogP of -0.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-5-methyl-1-methylsulfonylsulfonylbicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 101235619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).