(1R,6aS)-1-[(S)-tert-butylsulfinyl]-4,5,6,6a-tetrahydro-1H-pentalen-2-one

C12H18O2S — CID 15507620

IUPAC(1R,6aS)-1-[(S)-tert-butylsulfinyl]-4,5,6,6a-tetrahydro-1H-pentalen-2-one
SMILESCC(C)(C)[S@@](=O)[C@H]1C(=O)C=C2CCC[C@@H]21
InChIInChI=1S/C12H18O2S/c1-12(2,3)15(14)11-9-6-4-5-8(9)7-10(11)13/h7,9,11H,4-6H2,1-3H3/t9-,11+,15-/m0/s1
InChIKeyBRZSUMFLMWKSRT-ISOBSLSZSA-N
MW226.34 g/mol
LogP2.21
Rot. Bonds1

About (1R,6aS)-1-[(S)-tert-butylsulfinyl]-4,5,6,6a-tetrahydro-1H-pentalen-2-one

(1R,6aS)-1-[(S)-tert-butylsulfinyl]-4,5,6,6a-tetrahydro-1H-pentalen-2-one (PubChem CID 15507620) has the molecular formula C12H18O2S and a molecular weight of 226.34 g/mol. Its IUPAC name is (1R,6aS)-1-[(S)-tert-butylsulfinyl]-4,5,6,6a-tetrahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name(1R,6aS)-1-[(S)-tert-butylsulfinyl]-4,5,6,6a-tetrahydro-1H-pentalen-2-one
PubChem CID15507620
Molecular FormulaC12H18O2S
Molecular Weight226.34 g/mol
Exact Mass226.10
IUPAC Name(1R,6aS)-1-[(S)-tert-butylsulfinyl]-4,5,6,6a-tetrahydro-1H-pentalen-2-one
SMILESCC(C)(C)[S@@](=O)[C@H]1C(=O)C=C2CCC[C@@H]21
InChIInChI=1S/C12H18O2S/c1-12(2,3)15(14)11-9-6-4-5-8(9)7-10(11)13/h7,9,11H,4-6H2,1-3H3/t9-,11+,15-/m0/s1
InChIKeyBRZSUMFLMWKSRT-ISOBSLSZSA-N
XLogP2.21
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,6aS)-1-[(S)-tert-butylsulfinyl]-4,5,6,6a-tetrahydro-1H-pentalen-2-one?
The IUPAC name of (1R,6aS)-1-[(S)-tert-butylsulfinyl]-4,5,6,6a-tetrahydro-1H-pentalen-2-one (CID 15507620) is (1R,6aS)-1-[(S)-tert-butylsulfinyl]-4,5,6,6a-tetrahydro-1H-pentalen-2-one.
What is the SMILES notation for (1R,6aS)-1-[(S)-tert-butylsulfinyl]-4,5,6,6a-tetrahydro-1H-pentalen-2-one?
The canonical SMILES for (1R,6aS)-1-[(S)-tert-butylsulfinyl]-4,5,6,6a-tetrahydro-1H-pentalen-2-one is CC(C)(C)[S@@](=O)[C@H]1C(=O)C=C2CCC[C@@H]21.
What is the InChIKey of (1R,6aS)-1-[(S)-tert-butylsulfinyl]-4,5,6,6a-tetrahydro-1H-pentalen-2-one?
The InChIKey is BRZSUMFLMWKSRT-ISOBSLSZSA-N. The full InChI is InChI=1S/C12H18O2S/c1-12(2,3)15(14)11-9-6-4-5-8(9)7-10(11)13/h7,9,11H,4-6H2,1-3H3/t9-,11+,15-/m0/s1.
What are the key properties of (1R,6aS)-1-[(S)-tert-butylsulfinyl]-4,5,6,6a-tetrahydro-1H-pentalen-2-one?
(1R,6aS)-1-[(S)-tert-butylsulfinyl]-4,5,6,6a-tetrahydro-1H-pentalen-2-one has a molecular weight of 226.34 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6aS)-1-[(S)-tert-butylsulfinyl]-4,5,6,6a-tetrahydro-1H-pentalen-2-one is sourced from PubChem (CID 15507620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).