[3-methyl-6,7-bis(methylsulfanyl)-4-phenylnaphthalen-1-yl] acetate

C21H20O2S2 — CID 69097295

IUPAC[3-methyl-6,7-bis(methylsulfanyl)-4-phenylnaphthalen-1-yl] acetate
SMILESCSc1cc2c(OC(C)=O)cc(C)c(-c3ccccc3)c2cc1SC
InChIInChI=1S/C21H20O2S2/c1-13-10-18(23-14(2)22)16-11-19(24-3)20(25-4)12-17(16)21(13)15-8-6-5-7-9-15/h5-12H,1-4H3
InChIKeyZXDOUDMTGCJITC-UHFFFAOYSA-N
MW368.52 g/mol
LogP6.18
Rot. Bonds4

About [3-methyl-6,7-bis(methylsulfanyl)-4-phenylnaphthalen-1-yl] acetate

[3-methyl-6,7-bis(methylsulfanyl)-4-phenylnaphthalen-1-yl] acetate (PubChem CID 69097295) has the molecular formula C21H20O2S2 and a molecular weight of 368.52 g/mol. Its IUPAC name is [3-methyl-6,7-bis(methylsulfanyl)-4-phenylnaphthalen-1-yl] acetate.

Molecular Properties

Compound Name[3-methyl-6,7-bis(methylsulfanyl)-4-phenylnaphthalen-1-yl] acetate
PubChem CID69097295
Molecular FormulaC21H20O2S2
Molecular Weight368.52 g/mol
Exact Mass368.09
IUPAC Name[3-methyl-6,7-bis(methylsulfanyl)-4-phenylnaphthalen-1-yl] acetate
SMILESCSc1cc2c(OC(C)=O)cc(C)c(-c3ccccc3)c2cc1SC
InChIInChI=1S/C21H20O2S2/c1-13-10-18(23-14(2)22)16-11-19(24-3)20(25-4)12-17(16)21(13)15-8-6-5-7-9-15/h5-12H,1-4H3
InChIKeyZXDOUDMTGCJITC-UHFFFAOYSA-N
XLogP6.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.52
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-methyl-6,7-bis(methylsulfanyl)-4-phenylnaphthalen-1-yl] acetate 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

[6-(2,6-dimethylphenyl)sulfanyl-7-methoxy-3-methyl-4-phenylnaphthalen-1-yl] acetate
CID 90337882
(4-hydroxy-2-methyl-5-phenylphenyl) acetate
CID 10728858
(6-chloro-4-phenylquinolin-3-yl) acetate
CID 174381522
(3-acetyloxy-2-methoxy-4-methyl-5-phenylsulfanylphenyl) acetate
CID 88636575
6,7-dimethoxy-2-methyl-1-phenyl-4-phenylmethoxynaphthalene
CID 170010936
(2-hydroxy-5-phenylphenyl) acetate
CID 19755516
(2,4-diphenylphenyl) acetate
CID 57057849
(5-acetyloxy-3-methyl-1-oxo-4-phenyl-2H-isoquinolin-7-yl) acetate
CID 14791796
(4-methyl-2-oxo-3-phenylchromen-6-yl) acetate
CID 7198791
phenyl acetate;hydroiodide
CID 172788123
methyl 4-acetyloxy-6-methyl-1-(4-methylphenyl)naphthalene-2-carboxylate
CID 18541965
[6-(N-acetylanilino)-4-acetyloxynaphthalen-1-yl] acetate
CID 14278029

Frequently Asked Questions

What is the IUPAC name of [3-methyl-6,7-bis(methylsulfanyl)-4-phenylnaphthalen-1-yl] acetate?
The IUPAC name of [3-methyl-6,7-bis(methylsulfanyl)-4-phenylnaphthalen-1-yl] acetate (CID 69097295) is [3-methyl-6,7-bis(methylsulfanyl)-4-phenylnaphthalen-1-yl] acetate.
What is the SMILES notation for [3-methyl-6,7-bis(methylsulfanyl)-4-phenylnaphthalen-1-yl] acetate?
The canonical SMILES for [3-methyl-6,7-bis(methylsulfanyl)-4-phenylnaphthalen-1-yl] acetate is CSc1cc2c(OC(C)=O)cc(C)c(-c3ccccc3)c2cc1SC.
What is the InChIKey of [3-methyl-6,7-bis(methylsulfanyl)-4-phenylnaphthalen-1-yl] acetate?
The InChIKey is ZXDOUDMTGCJITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O2S2/c1-13-10-18(23-14(2)22)16-11-19(24-3)20(25-4)12-17(16)21(13)15-8-6-5-7-9-15/h5-12H,1-4H3.
What are the key properties of [3-methyl-6,7-bis(methylsulfanyl)-4-phenylnaphthalen-1-yl] acetate?
[3-methyl-6,7-bis(methylsulfanyl)-4-phenylnaphthalen-1-yl] acetate has a molecular weight of 368.52 g/mol, XLogP of 6.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-6,7-bis(methylsulfanyl)-4-phenylnaphthalen-1-yl] acetate is sourced from PubChem (CID 69097295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).