(6aS)-4-methyl-2-(4-methylphenyl)sulfinyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one

C15H17NO2S — CID 101093212

IUPAC(6aS)-4-methyl-2-(4-methylphenyl)sulfinyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
SMILESCC1=C2CN(S(=O)c3ccc(C)cc3)C[C@H]2CC1=O
InChIInChI=1S/C15H17NO2S/c1-10-3-5-13(6-4-10)19(18)16-8-12-7-15(17)11(2)14(12)9-16/h3-6,12H,7-9H2,1-2H3/t12-,19?/m1/s1
InChIKeyKIPRPSBKHSNJBZ-ISGGMURCSA-N
MW275.37 g/mol
LogP2.24
Rot. Bonds2

About (6aS)-4-methyl-2-(4-methylphenyl)sulfinyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one

(6aS)-4-methyl-2-(4-methylphenyl)sulfinyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one (PubChem CID 101093212) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is (6aS)-4-methyl-2-(4-methylphenyl)sulfinyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one.

Molecular Properties

Compound Name(6aS)-4-methyl-2-(4-methylphenyl)sulfinyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
PubChem CID101093212
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Name(6aS)-4-methyl-2-(4-methylphenyl)sulfinyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
SMILESCC1=C2CN(S(=O)c3ccc(C)cc3)C[C@H]2CC1=O
InChIInChI=1S/C15H17NO2S/c1-10-3-5-13(6-4-10)19(18)16-8-12-7-15(17)11(2)14(12)9-16/h3-6,12H,7-9H2,1-2H3/t12-,19?/m1/s1
InChIKeyKIPRPSBKHSNJBZ-ISGGMURCSA-N
XLogP2.24
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-1-(4-methylphenyl)sulfinylpyrrolidin-3-ol;ethane
CID 145128247
1-(4-methylphenyl)sulfinylpiperidin-4-one
CID 143482255
ethane;1-(4-methylphenyl)sulfinylpiperidine
CID 178050291
2-[(R)-(4-methylphenyl)sulfinyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 24795200
1-[1-(4-methylphenyl)sulfinyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 146552543
methyl 1-(4-methylphenyl)sulfinylaziridine-2-carboxylate
CID 19067230
2-(4-methylphenyl)sulfonyl-4-phenyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 11783164
(2R,4R)-4-fluoro-1-(4-methylphenyl)sulfinylpyrrolidine-2-carbonitrile
CID 68786204
1-[(S)-(4-methylphenyl)sulfinyl]-2-[(E)-2-phenylethenyl]aziridine
CID 134925711
N-[[(3R)-1-(4-methylphenyl)sulfinylpyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146210592
5a,11a-dimethyl-2-(4-methylphenyl)sulfinyl-3,4,5,6,8,9,9a,9b,10,11-decahydro-1H-naphtho[2,1-e]isoindol-7-one
CID 166131813
(3S,7aR)-N-(4-methoxyphenyl)-5-methyl-2-(4-methylphenyl)sulfonyl-6-oxo-3,4,7,7a-tetrahydro-1H-cyclopenta[c]pyridine-3-carboxamide
CID 25137513

Frequently Asked Questions

What is the IUPAC name of (6aS)-4-methyl-2-(4-methylphenyl)sulfinyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one?
The IUPAC name of (6aS)-4-methyl-2-(4-methylphenyl)sulfinyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one (CID 101093212) is (6aS)-4-methyl-2-(4-methylphenyl)sulfinyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one.
What is the SMILES notation for (6aS)-4-methyl-2-(4-methylphenyl)sulfinyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one?
The canonical SMILES for (6aS)-4-methyl-2-(4-methylphenyl)sulfinyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one is CC1=C2CN(S(=O)c3ccc(C)cc3)C[C@H]2CC1=O.
What is the InChIKey of (6aS)-4-methyl-2-(4-methylphenyl)sulfinyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one?
The InChIKey is KIPRPSBKHSNJBZ-ISGGMURCSA-N. The full InChI is InChI=1S/C15H17NO2S/c1-10-3-5-13(6-4-10)19(18)16-8-12-7-15(17)11(2)14(12)9-16/h3-6,12H,7-9H2,1-2H3/t12-,19?/m1/s1.
What are the key properties of (6aS)-4-methyl-2-(4-methylphenyl)sulfinyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one?
(6aS)-4-methyl-2-(4-methylphenyl)sulfinyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one has a molecular weight of 275.37 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-4-methyl-2-(4-methylphenyl)sulfinyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one is sourced from PubChem (CID 101093212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).