(4aS,8S,8aR)-8-methyl-8a-[(S)-(4-methylphenyl)sulfinyl]-5,8-dihydro-4aH-naphthalene-1,4-dione

C18H18O3S — CID 10639008

IUPAC(4aS,8S,8aR)-8-methyl-8a-[(S)-(4-methylphenyl)sulfinyl]-5,8-dihydro-4aH-naphthalene-1,4-dione
SMILESCc1ccc([S@](=O)[C@@]23C(=O)C=CC(=O)[C@@H]2CC=C[C@@H]3C)cc1
InChIInChI=1S/C18H18O3S/c1-12-6-8-14(9-7-12)22(21)18-13(2)4-3-5-15(18)16(19)10-11-17(18)20/h3-4,6-11,13,15H,5H2,1-2H3/t13-,15-,18+,22-/m0/s1
InChIKeyGGOUMCKSASZCQC-GDGLFIRTSA-N
MW314.41 g/mol
LogP2.76
Rot. Bonds2

About (4aS,8S,8aR)-8-methyl-8a-[(S)-(4-methylphenyl)sulfinyl]-5,8-dihydro-4aH-naphthalene-1,4-dione

(4aS,8S,8aR)-8-methyl-8a-[(S)-(4-methylphenyl)sulfinyl]-5,8-dihydro-4aH-naphthalene-1,4-dione (PubChem CID 10639008) has the molecular formula C18H18O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is (4aS,8S,8aR)-8-methyl-8a-[(S)-(4-methylphenyl)sulfinyl]-5,8-dihydro-4aH-naphthalene-1,4-dione.

Molecular Properties

Compound Name(4aS,8S,8aR)-8-methyl-8a-[(S)-(4-methylphenyl)sulfinyl]-5,8-dihydro-4aH-naphthalene-1,4-dione
PubChem CID10639008
Molecular FormulaC18H18O3S
Molecular Weight314.41 g/mol
Exact Mass314.10
IUPAC Name(4aS,8S,8aR)-8-methyl-8a-[(S)-(4-methylphenyl)sulfinyl]-5,8-dihydro-4aH-naphthalene-1,4-dione
SMILESCc1ccc([S@](=O)[C@@]23C(=O)C=CC(=O)[C@@H]2CC=C[C@@H]3C)cc1
InChIInChI=1S/C18H18O3S/c1-12-6-8-14(9-7-12)22(21)18-13(2)4-3-5-15(18)16(19)10-11-17(18)20/h3-4,6-11,13,15H,5H2,1-2H3/t13-,15-,18+,22-/m0/s1
InChIKeyGGOUMCKSASZCQC-GDGLFIRTSA-N
XLogP2.76
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4aS,8S,8aR)-8-methyl-8a-[(S)-(4-methylphenyl)sulfinyl]-5,8-dihydro-4aH-naphthalene-1,4-dione with MolForge

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Related Compounds

2-[4-Toluenesulfonyl]-1,4-naphthoquinone
CID 276683
2-(p-Tolylthio)naphthalene-1,4-dione
CID 15032092
2-Methyl-5-[(4-methylphenyl)sulfanyl]cyclohexa-2,5-diene-1,4-dione
CID 276581
(s)-2-(p-Tolylsulfinyl)-1,4-benzoquinone
CID 10944718
2-Methyl-3-(p-tolylsulfanyl)naphthalene-1,4-dione
CID 502620
2-(Benzenesulfinyl)naphthalene-1,4-dione
CID 13513563
(2E,5E)-2-(2-Methylpropylidene)-5-{[4-(methylsulfanyl)phenyl]methylidene}cyclopentan-1-one
CID 24058220
2-(4-Methylphenyl)sulfanylcyclohexa-2,5-diene-1,4-dione
CID 345331
2,2-dimethyl-6-[2-(4-methylphenyl)sulfonylethylsulfanyl]-3H-thiopyran-4-one
CID 2820388
Cyclohexanone, 2-[(4-methylphenyl)sulfinyl]-
CID 10331683
2-[(4-Methylphenyl)sulfinyl]-2-cyclopenten-1-one
CID 11229746
3-(p-Tolylsulfonyl)-bicyclo[3.2.0]hept-3-en-2-one
CID 14967639

Frequently Asked Questions

What is the IUPAC name of (4aS,8S,8aR)-8-methyl-8a-[(S)-(4-methylphenyl)sulfinyl]-5,8-dihydro-4aH-naphthalene-1,4-dione?
The IUPAC name of (4aS,8S,8aR)-8-methyl-8a-[(S)-(4-methylphenyl)sulfinyl]-5,8-dihydro-4aH-naphthalene-1,4-dione (CID 10639008) is (4aS,8S,8aR)-8-methyl-8a-[(S)-(4-methylphenyl)sulfinyl]-5,8-dihydro-4aH-naphthalene-1,4-dione.
What is the SMILES notation for (4aS,8S,8aR)-8-methyl-8a-[(S)-(4-methylphenyl)sulfinyl]-5,8-dihydro-4aH-naphthalene-1,4-dione?
The canonical SMILES for (4aS,8S,8aR)-8-methyl-8a-[(S)-(4-methylphenyl)sulfinyl]-5,8-dihydro-4aH-naphthalene-1,4-dione is Cc1ccc([S@](=O)[C@@]23C(=O)C=CC(=O)[C@@H]2CC=C[C@@H]3C)cc1.
What is the InChIKey of (4aS,8S,8aR)-8-methyl-8a-[(S)-(4-methylphenyl)sulfinyl]-5,8-dihydro-4aH-naphthalene-1,4-dione?
The InChIKey is GGOUMCKSASZCQC-GDGLFIRTSA-N. The full InChI is InChI=1S/C18H18O3S/c1-12-6-8-14(9-7-12)22(21)18-13(2)4-3-5-15(18)16(19)10-11-17(18)20/h3-4,6-11,13,15H,5H2,1-2H3/t13-,15-,18+,22-/m0/s1.
What are the key properties of (4aS,8S,8aR)-8-methyl-8a-[(S)-(4-methylphenyl)sulfinyl]-5,8-dihydro-4aH-naphthalene-1,4-dione?
(4aS,8S,8aR)-8-methyl-8a-[(S)-(4-methylphenyl)sulfinyl]-5,8-dihydro-4aH-naphthalene-1,4-dione has a molecular weight of 314.41 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8S,8aR)-8-methyl-8a-[(S)-(4-methylphenyl)sulfinyl]-5,8-dihydro-4aH-naphthalene-1,4-dione is sourced from PubChem (CID 10639008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).