(1S,6aR)-1-tert-butylsulfinyl-4,5,6,6a-tetrahydro-1H-pentalen-2-one

C12H18O2S — CID 100947908

IUPAC(1S,6aR)-1-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?/m1/s1
InChIKeyBRZSUMFLMWKSRT-LIGBGWOTSA-N
MW226.34 g/mol
LogP2.21
Rot. Bonds1

About (1S,6aR)-1-tert-butylsulfinyl-4,5,6,6a-tetrahydro-1H-pentalen-2-one

(1S,6aR)-1-tert-butylsulfinyl-4,5,6,6a-tetrahydro-1H-pentalen-2-one (PubChem CID 100947908) has the molecular formula C12H18O2S and a molecular weight of 226.34 g/mol. Its IUPAC name is (1S,6aR)-1-tert-butylsulfinyl-4,5,6,6a-tetrahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name(1S,6aR)-1-tert-butylsulfinyl-4,5,6,6a-tetrahydro-1H-pentalen-2-one
PubChem CID100947908
Molecular FormulaC12H18O2S
Molecular Weight226.34 g/mol
Exact Mass226.10
IUPAC Name(1S,6aR)-1-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?/m1/s1
InChIKeyBRZSUMFLMWKSRT-LIGBGWOTSA-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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Related Compounds

3-methyl-3a,4,5,6,7,8,9,10,11,12-decahydro-3H-cyclopenta[11]annulen-2-one
CID 18402284
tert-butyl (6R,6aR)-6-[(S)-tert-butylsulfinyl]-5-oxo-1,3,6,6a-tetrahydrocyclopenta[c]pyrrole-2-carboxylate
CID 11056522
3-ethyl-3a,4,5,6,7,8,9,10,11,12-decahydro-3H-cyclopenta[11]annulen-2-one
CID 18402424
1-propan-2-yl-4,5,6,7,8,9,10,10a-octahydro-1H-cyclopenta[9]annulen-2-one
CID 18402396
7-ethyl-1,2,3,6,7,7a-hexahydroinden-5-one
CID 54442326
4-hydroxy-6-[2-(2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl)ethyl]oxan-2-one
CID 85424513
(7R,7aS)-7-ethyl-1,4,5,6,7,7a-hexahydroinden-2-one
CID 124661281
3-(2-methoxycyclopentyl)cyclohex-2-en-1-one
CID 130587102
sodium (3R,5R)-7-[(1R,2R,8aR)-2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3,5-dihydroxyheptanoate
CID 23678668
6-methylbicyclo[3.2.0]hept-1(7)-ene
CID 143301654
(4R,4aR)-4-[dimethyl(phenyl)silyl]-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one
CID 134901133
(4aS,8aR)-2-tert-butyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 23258288

Frequently Asked Questions

What is the IUPAC name of (1S,6aR)-1-tert-butylsulfinyl-4,5,6,6a-tetrahydro-1H-pentalen-2-one?
The IUPAC name of (1S,6aR)-1-tert-butylsulfinyl-4,5,6,6a-tetrahydro-1H-pentalen-2-one (CID 100947908) is (1S,6aR)-1-tert-butylsulfinyl-4,5,6,6a-tetrahydro-1H-pentalen-2-one.
What is the SMILES notation for (1S,6aR)-1-tert-butylsulfinyl-4,5,6,6a-tetrahydro-1H-pentalen-2-one?
The canonical SMILES for (1S,6aR)-1-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 (1S,6aR)-1-tert-butylsulfinyl-4,5,6,6a-tetrahydro-1H-pentalen-2-one?
The InChIKey is BRZSUMFLMWKSRT-LIGBGWOTSA-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?/m1/s1.
What are the key properties of (1S,6aR)-1-tert-butylsulfinyl-4,5,6,6a-tetrahydro-1H-pentalen-2-one?
(1S,6aR)-1-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 (1S,6aR)-1-tert-butylsulfinyl-4,5,6,6a-tetrahydro-1H-pentalen-2-one is sourced from PubChem (CID 100947908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).