(1R,7aS)-1-tert-butylsulfinyl-1,4,5,6,7,7a-hexahydroinden-2-one

C13H20O2S — CID 100947919

IUPAC(1R,7aS)-1-tert-butylsulfinyl-1,4,5,6,7,7a-hexahydroinden-2-one
SMILESCC(C)(C)S(=O)[C@H]1C(=O)C=C2CCCC[C@@H]21
InChIInChI=1S/C13H20O2S/c1-13(2,3)16(15)12-10-7-5-4-6-9(10)8-11(12)14/h8,10,12H,4-7H2,1-3H3/t10-,12+,16?/m0/s1
InChIKeyWLJLDWKHENSCOK-FBQUQXAYSA-N
MW240.37 g/mol
LogP2.60
Rot. Bonds1

About (1R,7aS)-1-tert-butylsulfinyl-1,4,5,6,7,7a-hexahydroinden-2-one

(1R,7aS)-1-tert-butylsulfinyl-1,4,5,6,7,7a-hexahydroinden-2-one (PubChem CID 100947919) has the molecular formula C13H20O2S and a molecular weight of 240.37 g/mol. Its IUPAC name is (1R,7aS)-1-tert-butylsulfinyl-1,4,5,6,7,7a-hexahydroinden-2-one.

Molecular Properties

Compound Name(1R,7aS)-1-tert-butylsulfinyl-1,4,5,6,7,7a-hexahydroinden-2-one
PubChem CID100947919
Molecular FormulaC13H20O2S
Molecular Weight240.37 g/mol
Exact Mass240.12
IUPAC Name(1R,7aS)-1-tert-butylsulfinyl-1,4,5,6,7,7a-hexahydroinden-2-one
SMILESCC(C)(C)S(=O)[C@H]1C(=O)C=C2CCCC[C@@H]21
InChIInChI=1S/C13H20O2S/c1-13(2,3)16(15)12-10-7-5-4-6-9(10)8-11(12)14/h8,10,12H,4-7H2,1-3H3/t10-,12+,16?/m0/s1
InChIKeyWLJLDWKHENSCOK-FBQUQXAYSA-N
XLogP2.60
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,7aS)-1-tert-butylsulfinyl-1,4,5,6,7,7a-hexahydroinden-2-one?
The IUPAC name of (1R,7aS)-1-tert-butylsulfinyl-1,4,5,6,7,7a-hexahydroinden-2-one (CID 100947919) is (1R,7aS)-1-tert-butylsulfinyl-1,4,5,6,7,7a-hexahydroinden-2-one.
What is the SMILES notation for (1R,7aS)-1-tert-butylsulfinyl-1,4,5,6,7,7a-hexahydroinden-2-one?
The canonical SMILES for (1R,7aS)-1-tert-butylsulfinyl-1,4,5,6,7,7a-hexahydroinden-2-one is CC(C)(C)S(=O)[C@H]1C(=O)C=C2CCCC[C@@H]21.
What is the InChIKey of (1R,7aS)-1-tert-butylsulfinyl-1,4,5,6,7,7a-hexahydroinden-2-one?
The InChIKey is WLJLDWKHENSCOK-FBQUQXAYSA-N. The full InChI is InChI=1S/C13H20O2S/c1-13(2,3)16(15)12-10-7-5-4-6-9(10)8-11(12)14/h8,10,12H,4-7H2,1-3H3/t10-,12+,16?/m0/s1.
What are the key properties of (1R,7aS)-1-tert-butylsulfinyl-1,4,5,6,7,7a-hexahydroinden-2-one?
(1R,7aS)-1-tert-butylsulfinyl-1,4,5,6,7,7a-hexahydroinden-2-one has a molecular weight of 240.37 g/mol, XLogP of 2.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7aS)-1-tert-butylsulfinyl-1,4,5,6,7,7a-hexahydroinden-2-one is sourced from PubChem (CID 100947919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).