(4aS,8aR)-2-methoxy-8-phenylsulfanyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione

C17H16O3S — CID 102229087

IUPAC(4aS,8aR)-2-methoxy-8-phenylsulfanyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione
SMILESCOC1=CC(=O)[C@H]2CC=CC(Sc3ccccc3)[C@H]2C1=O
InChIInChI=1S/C17H16O3S/c1-20-14-10-13(18)12-8-5-9-15(16(12)17(14)19)21-11-6-3-2-4-7-11/h2-7,9-10,12,15-16H,8H2,1H3/t12-,15?,16+/m1/s1
InChIKeyIMXFJWWMVBLTBD-TYVLWQRCSA-N
MW300.38 g/mol
LogP3.02
Rot. Bonds3

About (4aS,8aR)-2-methoxy-8-phenylsulfanyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione

(4aS,8aR)-2-methoxy-8-phenylsulfanyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione (PubChem CID 102229087) has the molecular formula C17H16O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is (4aS,8aR)-2-methoxy-8-phenylsulfanyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione.

Molecular Properties

Compound Name(4aS,8aR)-2-methoxy-8-phenylsulfanyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione
PubChem CID102229087
Molecular FormulaC17H16O3S
Molecular Weight300.38 g/mol
Exact Mass300.08
IUPAC Name(4aS,8aR)-2-methoxy-8-phenylsulfanyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione
SMILESCOC1=CC(=O)[C@H]2CC=CC(Sc3ccccc3)[C@H]2C1=O
InChIInChI=1S/C17H16O3S/c1-20-14-10-13(18)12-8-5-9-15(16(12)17(14)19)21-11-6-3-2-4-7-11/h2-7,9-10,12,15-16H,8H2,1H3/t12-,15?,16+/m1/s1
InChIKeyIMXFJWWMVBLTBD-TYVLWQRCSA-N
XLogP3.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4aS,8aR)-2-methoxy-8-phenylsulfanyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-2-methoxy-8-phenylsulfanyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione?
The IUPAC name of (4aS,8aR)-2-methoxy-8-phenylsulfanyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione (CID 102229087) is (4aS,8aR)-2-methoxy-8-phenylsulfanyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione.
What is the SMILES notation for (4aS,8aR)-2-methoxy-8-phenylsulfanyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione?
The canonical SMILES for (4aS,8aR)-2-methoxy-8-phenylsulfanyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione is COC1=CC(=O)[C@H]2CC=CC(Sc3ccccc3)[C@H]2C1=O.
What is the InChIKey of (4aS,8aR)-2-methoxy-8-phenylsulfanyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione?
The InChIKey is IMXFJWWMVBLTBD-TYVLWQRCSA-N. The full InChI is InChI=1S/C17H16O3S/c1-20-14-10-13(18)12-8-5-9-15(16(12)17(14)19)21-11-6-3-2-4-7-11/h2-7,9-10,12,15-16H,8H2,1H3/t12-,15?,16+/m1/s1.
What are the key properties of (4aS,8aR)-2-methoxy-8-phenylsulfanyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione?
(4aS,8aR)-2-methoxy-8-phenylsulfanyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione has a molecular weight of 300.38 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-2-methoxy-8-phenylsulfanyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione is sourced from PubChem (CID 102229087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).