[(2R)-2-methyl-2-bicyclo[3.1.1]heptanyl] 4-methylbenzenesulfinate

C15H20O2S — CID 102426593

IUPAC[(2R)-2-methyl-2-bicyclo[3.1.1]heptanyl] 4-methylbenzenesulfinate
SMILESCc1ccc(S(=O)O[C@]2(C)CCC3CC2C3)cc1
InChIInChI=1S/C15H20O2S/c1-11-3-5-14(6-4-11)18(16)17-15(2)8-7-12-9-13(15)10-12/h3-6,12-13H,7-10H2,1-2H3/t12?,13?,15-,18?/m1/s1
InChIKeyKARGETSSGPZJPZ-RPTXSPESSA-N
MW264.39 g/mol
LogP3.61
Rot. Bonds3

About [(2R)-2-methyl-2-bicyclo[3.1.1]heptanyl] 4-methylbenzenesulfinate

[(2R)-2-methyl-2-bicyclo[3.1.1]heptanyl] 4-methylbenzenesulfinate (PubChem CID 102426593) has the molecular formula C15H20O2S and a molecular weight of 264.39 g/mol. Its IUPAC name is [(2R)-2-methyl-2-bicyclo[3.1.1]heptanyl] 4-methylbenzenesulfinate.

Molecular Properties

Compound Name[(2R)-2-methyl-2-bicyclo[3.1.1]heptanyl] 4-methylbenzenesulfinate
PubChem CID102426593
Molecular FormulaC15H20O2S
Molecular Weight264.39 g/mol
Exact Mass264.12
IUPAC Name[(2R)-2-methyl-2-bicyclo[3.1.1]heptanyl] 4-methylbenzenesulfinate
SMILESCc1ccc(S(=O)O[C@]2(C)CCC3CC2C3)cc1
InChIInChI=1S/C15H20O2S/c1-11-3-5-14(6-4-11)18(16)17-15(2)8-7-12-9-13(15)10-12/h3-6,12-13H,7-10H2,1-2H3/t12?,13?,15-,18?/m1/s1
InChIKeyKARGETSSGPZJPZ-RPTXSPESSA-N
XLogP3.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-methyl-2-bicyclo[3.1.1]heptanyl] 4-methylbenzenesulfinate?
The IUPAC name of [(2R)-2-methyl-2-bicyclo[3.1.1]heptanyl] 4-methylbenzenesulfinate (CID 102426593) is [(2R)-2-methyl-2-bicyclo[3.1.1]heptanyl] 4-methylbenzenesulfinate.
What is the SMILES notation for [(2R)-2-methyl-2-bicyclo[3.1.1]heptanyl] 4-methylbenzenesulfinate?
The canonical SMILES for [(2R)-2-methyl-2-bicyclo[3.1.1]heptanyl] 4-methylbenzenesulfinate is Cc1ccc(S(=O)O[C@]2(C)CCC3CC2C3)cc1.
What is the InChIKey of [(2R)-2-methyl-2-bicyclo[3.1.1]heptanyl] 4-methylbenzenesulfinate?
The InChIKey is KARGETSSGPZJPZ-RPTXSPESSA-N. The full InChI is InChI=1S/C15H20O2S/c1-11-3-5-14(6-4-11)18(16)17-15(2)8-7-12-9-13(15)10-12/h3-6,12-13H,7-10H2,1-2H3/t12?,13?,15-,18?/m1/s1.
What are the key properties of [(2R)-2-methyl-2-bicyclo[3.1.1]heptanyl] 4-methylbenzenesulfinate?
[(2R)-2-methyl-2-bicyclo[3.1.1]heptanyl] 4-methylbenzenesulfinate has a molecular weight of 264.39 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-methyl-2-bicyclo[3.1.1]heptanyl] 4-methylbenzenesulfinate is sourced from PubChem (CID 102426593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).