(8aR)-8a-methyl-5-(phenylsulfanylmethyl)-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione

C18H20O2S — CID 95565487

IUPAC(8aR)-8a-methyl-5-(phenylsulfanylmethyl)-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione
SMILESC[C@@]12CCC(=O)C(CSc3ccccc3)=C1CCCC2=O
InChIInChI=1S/C18H20O2S/c1-18-11-10-16(19)14(15(18)8-5-9-17(18)20)12-21-13-6-3-2-4-7-13/h2-4,6-7H,5,8-12H2,1H3/t18-/m1/s1
InChIKeyCYBWPVZZBHJLNL-GOSISDBHSA-N
MW300.42 g/mol
LogP4.20
Rot. Bonds3

About (8aR)-8a-methyl-5-(phenylsulfanylmethyl)-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione

(8aR)-8a-methyl-5-(phenylsulfanylmethyl)-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione (PubChem CID 95565487) has the molecular formula C18H20O2S and a molecular weight of 300.42 g/mol. Its IUPAC name is (8aR)-8a-methyl-5-(phenylsulfanylmethyl)-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione.

Molecular Properties

Compound Name(8aR)-8a-methyl-5-(phenylsulfanylmethyl)-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione
PubChem CID95565487
Molecular FormulaC18H20O2S
Molecular Weight300.42 g/mol
Exact Mass300.12
IUPAC Name(8aR)-8a-methyl-5-(phenylsulfanylmethyl)-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione
SMILESC[C@@]12CCC(=O)C(CSc3ccccc3)=C1CCCC2=O
InChIInChI=1S/C18H20O2S/c1-18-11-10-16(19)14(15(18)8-5-9-17(18)20)12-21-13-6-3-2-4-7-13/h2-4,6-7H,5,8-12H2,1H3/t18-/m1/s1
InChIKeyCYBWPVZZBHJLNL-GOSISDBHSA-N
XLogP4.20
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (8aR)-8a-methyl-5-(phenylsulfanylmethyl)-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione with MolForge

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Related Compounds

(8aS)-8a-methyl-5-[2-(3-oxocyclohexen-1-yl)ethyl]-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione
CID 135019819
(8R,9R,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-4-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 70628755
3,5,5-trimethyl-2-(phenylsulfanylmethyl)cyclohex-2-en-1-one
CID 15673983
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-4-(phenylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 154089782
[2-(phenylsulfanylmethyl)cyclopenten-1-yl]methylsulfanylbenzene
CID 10662954
7a-methyl-4-(phenylmethoxymethyl)-2,3,6,7-tetrahydro-1H-inden-5-one
CID 123639996
trans-(2S,3R)-2,3-dimethyl-2-(phenylsulfanylmethyl)cyclohexan-1-one
CID 25180218
(8aS)-5-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione
CID 11728644
(8aR)-5-methyl-8a-phenyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione
CID 118257581
4-benzoyl-6a-methyl-2,3,5,6-tetrahydropentalen-1-one
CID 15668931
(8S,9R,10R,13S,14S)-17-(hydroxymethyl)-10,13-dimethyl-6-methylidene-4-(phenylsulfanylmethyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 57208229
(6S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10-(hydroxymethyl)-6,13-dimethyl-4-(phenylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70583598

Frequently Asked Questions

What is the IUPAC name of (8aR)-8a-methyl-5-(phenylsulfanylmethyl)-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione?
The IUPAC name of (8aR)-8a-methyl-5-(phenylsulfanylmethyl)-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione (CID 95565487) is (8aR)-8a-methyl-5-(phenylsulfanylmethyl)-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione.
What is the SMILES notation for (8aR)-8a-methyl-5-(phenylsulfanylmethyl)-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione?
The canonical SMILES for (8aR)-8a-methyl-5-(phenylsulfanylmethyl)-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione is C[C@@]12CCC(=O)C(CSc3ccccc3)=C1CCCC2=O.
What is the InChIKey of (8aR)-8a-methyl-5-(phenylsulfanylmethyl)-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione?
The InChIKey is CYBWPVZZBHJLNL-GOSISDBHSA-N. The full InChI is InChI=1S/C18H20O2S/c1-18-11-10-16(19)14(15(18)8-5-9-17(18)20)12-21-13-6-3-2-4-7-13/h2-4,6-7H,5,8-12H2,1H3/t18-/m1/s1.
What are the key properties of (8aR)-8a-methyl-5-(phenylsulfanylmethyl)-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione?
(8aR)-8a-methyl-5-(phenylsulfanylmethyl)-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione has a molecular weight of 300.42 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-8a-methyl-5-(phenylsulfanylmethyl)-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione is sourced from PubChem (CID 95565487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).