(3aS,5aS,8aR,8bS)-8b-(2-methylprop-2-enyl)-8-phenylsulfanyl-1,2,3,3a,4,5a,6,8a-octahydroacenaphthylen-5-one

C22H26OS — CID 100929433

IUPAC(3aS,5aS,8aR,8bS)-8b-(2-methylprop-2-enyl)-8-phenylsulfanyl-1,2,3,3a,4,5a,6,8a-octahydroacenaphthylen-5-one
SMILESC=C(C)C[C@]12[C@@H]3CCC(=O)[C@H]1CC=C(Sc1ccccc1)[C@@H]2CC3
InChIInChI=1S/C22H26OS/c1-15(2)14-22-16-8-10-19(22)21(24-17-6-4-3-5-7-17)13-11-18(22)20(23)12-9-16/h3-7,13,16,18-19H,1,8-12,14H2,2H3/t16-,18+,19-,22-/m0/s1
InChIKeyPVBRGROOPVLUPD-ZBPHCFQXSA-N
MW338.52 g/mol
LogP6.02
Rot. Bonds4

About (3aS,5aS,8aR,8bS)-8b-(2-methylprop-2-enyl)-8-phenylsulfanyl-1,2,3,3a,4,5a,6,8a-octahydroacenaphthylen-5-one

(3aS,5aS,8aR,8bS)-8b-(2-methylprop-2-enyl)-8-phenylsulfanyl-1,2,3,3a,4,5a,6,8a-octahydroacenaphthylen-5-one (PubChem CID 100929433) has the molecular formula C22H26OS and a molecular weight of 338.52 g/mol. Its IUPAC name is (3aS,5aS,8aR,8bS)-8b-(2-methylprop-2-enyl)-8-phenylsulfanyl-1,2,3,3a,4,5a,6,8a-octahydroacenaphthylen-5-one.

Molecular Properties

Compound Name(3aS,5aS,8aR,8bS)-8b-(2-methylprop-2-enyl)-8-phenylsulfanyl-1,2,3,3a,4,5a,6,8a-octahydroacenaphthylen-5-one
PubChem CID100929433
Molecular FormulaC22H26OS
Molecular Weight338.52 g/mol
Exact Mass338.17
IUPAC Name(3aS,5aS,8aR,8bS)-8b-(2-methylprop-2-enyl)-8-phenylsulfanyl-1,2,3,3a,4,5a,6,8a-octahydroacenaphthylen-5-one
SMILESC=C(C)C[C@]12[C@@H]3CCC(=O)[C@H]1CC=C(Sc1ccccc1)[C@@H]2CC3
InChIInChI=1S/C22H26OS/c1-15(2)14-22-16-8-10-19(22)21(24-17-6-4-3-5-7-17)13-11-18(22)20(23)12-9-16/h3-7,13,16,18-19H,1,8-12,14H2,2H3/t16-,18+,19-,22-/m0/s1
InChIKeyPVBRGROOPVLUPD-ZBPHCFQXSA-N
XLogP6.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.52
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aS,5aS,8aR,8bS)-8b-(2-methylprop-2-enyl)-8-phenylsulfanyl-1,2,3,3a,4,5a,6,8a-octahydroacenaphthylen-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,17-Dioxo-19-[(phenylthio)methyl]androsta-4,9(11)-diene
CID 23645033
4-(Phenylthio)-4-androstene-3,17,dione
CID 3035832
4-Phenylthio-1,4-androstadiene-3,17-dione
CID 190972
10,13-Dimethyl-4-phenylsulfanyl-1,6,7,8,9,10,11,12,13,14,15,16-dodecahydro-2H-cyclopenta[a]phenanthrene-3,17-dione
CID 9908653
(8R,9S,10R,13S,14S)-10,13-dimethyl-4-phenylsulfanyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 10318379
(8R,9S,10R,13S,14S)-10,13-dimethyl-4-phenylsulfanyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-dione
CID 10385742
7a-Phenylthioandrost-4-ene-3,17-dione
CID 15250744
7-(4-Iodo-phenylsulfanyl)-10,13-dimethyl-1,6,7,8,9,10,11,12,13,14,15,16-dodecahydro-2H-cyclopenta[a]phenanthrene-3,17-dione
CID 44330997
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4-(phenylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 15673974
4'-Phenylthio-avarone
CID 6712609
(8R,9S,13S,14S)-13-methyl-3-methylsulfanyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 118950909
(8R,9S,13S,14S)-13-methyl-3-methylsulfinyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 118951294

Frequently Asked Questions

What is the IUPAC name of (3aS,5aS,8aR,8bS)-8b-(2-methylprop-2-enyl)-8-phenylsulfanyl-1,2,3,3a,4,5a,6,8a-octahydroacenaphthylen-5-one?
The IUPAC name of (3aS,5aS,8aR,8bS)-8b-(2-methylprop-2-enyl)-8-phenylsulfanyl-1,2,3,3a,4,5a,6,8a-octahydroacenaphthylen-5-one (CID 100929433) is (3aS,5aS,8aR,8bS)-8b-(2-methylprop-2-enyl)-8-phenylsulfanyl-1,2,3,3a,4,5a,6,8a-octahydroacenaphthylen-5-one.
What is the SMILES notation for (3aS,5aS,8aR,8bS)-8b-(2-methylprop-2-enyl)-8-phenylsulfanyl-1,2,3,3a,4,5a,6,8a-octahydroacenaphthylen-5-one?
The canonical SMILES for (3aS,5aS,8aR,8bS)-8b-(2-methylprop-2-enyl)-8-phenylsulfanyl-1,2,3,3a,4,5a,6,8a-octahydroacenaphthylen-5-one is C=C(C)C[C@]12[C@@H]3CCC(=O)[C@H]1CC=C(Sc1ccccc1)[C@@H]2CC3.
What is the InChIKey of (3aS,5aS,8aR,8bS)-8b-(2-methylprop-2-enyl)-8-phenylsulfanyl-1,2,3,3a,4,5a,6,8a-octahydroacenaphthylen-5-one?
The InChIKey is PVBRGROOPVLUPD-ZBPHCFQXSA-N. The full InChI is InChI=1S/C22H26OS/c1-15(2)14-22-16-8-10-19(22)21(24-17-6-4-3-5-7-17)13-11-18(22)20(23)12-9-16/h3-7,13,16,18-19H,1,8-12,14H2,2H3/t16-,18+,19-,22-/m0/s1.
What are the key properties of (3aS,5aS,8aR,8bS)-8b-(2-methylprop-2-enyl)-8-phenylsulfanyl-1,2,3,3a,4,5a,6,8a-octahydroacenaphthylen-5-one?
(3aS,5aS,8aR,8bS)-8b-(2-methylprop-2-enyl)-8-phenylsulfanyl-1,2,3,3a,4,5a,6,8a-octahydroacenaphthylen-5-one has a molecular weight of 338.52 g/mol, XLogP of 6.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5aS,8aR,8bS)-8b-(2-methylprop-2-enyl)-8-phenylsulfanyl-1,2,3,3a,4,5a,6,8a-octahydroacenaphthylen-5-one is sourced from PubChem (CID 100929433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).