(1R,6aS)-1-[(S)-tert-butylsulfinyl]-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one

C14H22O2S — CID 11064991

IUPAC(1R,6aS)-1-[(S)-tert-butylsulfinyl]-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one
SMILESCC1(C)CC2=CC(=O)[C@H]([S@](=O)C(C)(C)C)[C@H]2C1
InChIInChI=1S/C14H22O2S/c1-13(2,3)17(16)12-10-8-14(4,5)7-9(10)6-11(12)15/h6,10,12H,7-8H2,1-5H3/t10-,12+,17-/m0/s1
InChIKeyNXECPFCXGHSZBN-BFCNOCSMSA-N
MW254.39 g/mol
LogP2.85
Rot. Bonds1

About (1R,6aS)-1-[(S)-tert-butylsulfinyl]-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one

(1R,6aS)-1-[(S)-tert-butylsulfinyl]-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one (PubChem CID 11064991) has the molecular formula C14H22O2S and a molecular weight of 254.39 g/mol. Its IUPAC name is (1R,6aS)-1-[(S)-tert-butylsulfinyl]-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one.

Molecular Properties

Compound Name(1R,6aS)-1-[(S)-tert-butylsulfinyl]-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one
PubChem CID11064991
Molecular FormulaC14H22O2S
Molecular Weight254.39 g/mol
Exact Mass254.13
IUPAC Name(1R,6aS)-1-[(S)-tert-butylsulfinyl]-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one
SMILESCC1(C)CC2=CC(=O)[C@H]([S@](=O)C(C)(C)C)[C@H]2C1
InChIInChI=1S/C14H22O2S/c1-13(2,3)17(16)12-10-8-14(4,5)7-9(10)6-11(12)15/h6,10,12H,7-8H2,1-5H3/t10-,12+,17-/m0/s1
InChIKeyNXECPFCXGHSZBN-BFCNOCSMSA-N
XLogP2.85
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.39
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,6aS)-1-[(S)-tert-butylsulfinyl]-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one with MolForge

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Related Compounds

(4R,5S,S(S))-4-(tert-butylsulfinyl)bicyclo(3.3.0)oct-1-en-3-one
CID 15507620
S-ethyl (1S,3aS,6aR)-2-acetyl-1,3a,4,5,6,6a-hexahydropentalene-1-carbothioate
CID 11264912
[2-(2-Bicyclo[2.2.1]hept-2-enyl)-2-oxoethyl]-dimethylsulfanium
CID 58905980
(3E)-3-ethylidene-7,7-dimethyl-1-(methylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one
CID 90226439
3-(2-ethylsulfanylethyl)-4,5,6,6a-tetrahydro-1H-pentalen-2-one
CID 10856756
(3S)-3-[(1R)-3-tert-butylsulfinylcyclopent-2-en-1-yl]cyclopentan-1-one
CID 21764565
3-(3-Ethylsulfonylpropyl)-5,5-dimethylcyclohex-2-en-1-one
CID 65176849
5,5-Dimethyl-3-(3-methylsulfonylpropyl)cyclohex-2-en-1-one
CID 65177241
(1R,6aS)-1-tert-butylsulfinyl-4,5,6,6a-tetrahydro-1H-pentalen-2-one
CID 100947907
(1S,6aR)-1-tert-butylsulfinyl-4,5,6,6a-tetrahydro-1H-pentalen-2-one
CID 100947908
(1R,6aS)-1-tert-butylsulfinyl-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one
CID 100947916
(1R,7aS)-1-tert-butylsulfinyl-1,4,5,6,7,7a-hexahydroinden-2-one
CID 100947919

Frequently Asked Questions

What is the IUPAC name of (1R,6aS)-1-[(S)-tert-butylsulfinyl]-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one?
The IUPAC name of (1R,6aS)-1-[(S)-tert-butylsulfinyl]-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one (CID 11064991) is (1R,6aS)-1-[(S)-tert-butylsulfinyl]-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one.
What is the SMILES notation for (1R,6aS)-1-[(S)-tert-butylsulfinyl]-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one?
The canonical SMILES for (1R,6aS)-1-[(S)-tert-butylsulfinyl]-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one is CC1(C)CC2=CC(=O)[C@H]([S@](=O)C(C)(C)C)[C@H]2C1.
What is the InChIKey of (1R,6aS)-1-[(S)-tert-butylsulfinyl]-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one?
The InChIKey is NXECPFCXGHSZBN-BFCNOCSMSA-N. The full InChI is InChI=1S/C14H22O2S/c1-13(2,3)17(16)12-10-8-14(4,5)7-9(10)6-11(12)15/h6,10,12H,7-8H2,1-5H3/t10-,12+,17-/m0/s1.
What are the key properties of (1R,6aS)-1-[(S)-tert-butylsulfinyl]-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one?
(1R,6aS)-1-[(S)-tert-butylsulfinyl]-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one has a molecular weight of 254.39 g/mol, XLogP of 2.85, 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]-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one is sourced from PubChem (CID 11064991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).