2-methylprop-2-enyl 2-(3,4,4a,5,10,10a-hexahydroanthracen-9-ylmethylsulfanyl)acetate

C21H26O2S — CID 88940336

IUPAC2-methylprop-2-enyl 2-(3,4,4a,5,10,10a-hexahydroanthracen-9-ylmethylsulfanyl)acetate
SMILESC=C(C)COC(=O)CSCC1=C2C=CCCC2CC2CC=CC=C12
InChIInChI=1S/C21H26O2S/c1-15(2)12-23-21(22)14-24-13-20-18-9-5-3-7-16(18)11-17-8-4-6-10-19(17)20/h3,5-6,9-10,16-17H,1,4,7-8,11-14H2,2H3
InChIKeyRTVSVJOTXSXNJQ-UHFFFAOYSA-N
MW342.50 g/mol
LogP5.01
Rot. Bonds6

About 2-methylprop-2-enyl 2-(3,4,4a,5,10,10a-hexahydroanthracen-9-ylmethylsulfanyl)acetate

2-methylprop-2-enyl 2-(3,4,4a,5,10,10a-hexahydroanthracen-9-ylmethylsulfanyl)acetate (PubChem CID 88940336) has the molecular formula C21H26O2S and a molecular weight of 342.50 g/mol. Its IUPAC name is 2-methylprop-2-enyl 2-(3,4,4a,5,10,10a-hexahydroanthracen-9-ylmethylsulfanyl)acetate.

Molecular Properties

Compound Name2-methylprop-2-enyl 2-(3,4,4a,5,10,10a-hexahydroanthracen-9-ylmethylsulfanyl)acetate
PubChem CID88940336
Molecular FormulaC21H26O2S
Molecular Weight342.50 g/mol
Exact Mass342.17
IUPAC Name2-methylprop-2-enyl 2-(3,4,4a,5,10,10a-hexahydroanthracen-9-ylmethylsulfanyl)acetate
SMILESC=C(C)COC(=O)CSCC1=C2C=CCCC2CC2CC=CC=C12
InChIInChI=1S/C21H26O2S/c1-15(2)12-23-21(22)14-24-13-20-18-9-5-3-7-16(18)11-17-8-4-6-10-19(17)20/h3,5-6,9-10,16-17H,1,4,7-8,11-14H2,2H3
InChIKeyRTVSVJOTXSXNJQ-UHFFFAOYSA-N
XLogP5.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.50
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enyl 2-(3,4,4a,5,10,10a-hexahydroanthracen-9-ylmethylsulfanyl)acetate?
The IUPAC name of 2-methylprop-2-enyl 2-(3,4,4a,5,10,10a-hexahydroanthracen-9-ylmethylsulfanyl)acetate (CID 88940336) is 2-methylprop-2-enyl 2-(3,4,4a,5,10,10a-hexahydroanthracen-9-ylmethylsulfanyl)acetate.
What is the SMILES notation for 2-methylprop-2-enyl 2-(3,4,4a,5,10,10a-hexahydroanthracen-9-ylmethylsulfanyl)acetate?
The canonical SMILES for 2-methylprop-2-enyl 2-(3,4,4a,5,10,10a-hexahydroanthracen-9-ylmethylsulfanyl)acetate is C=C(C)COC(=O)CSCC1=C2C=CCCC2CC2CC=CC=C12.
What is the InChIKey of 2-methylprop-2-enyl 2-(3,4,4a,5,10,10a-hexahydroanthracen-9-ylmethylsulfanyl)acetate?
The InChIKey is RTVSVJOTXSXNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O2S/c1-15(2)12-23-21(22)14-24-13-20-18-9-5-3-7-16(18)11-17-8-4-6-10-19(17)20/h3,5-6,9-10,16-17H,1,4,7-8,11-14H2,2H3.
What are the key properties of 2-methylprop-2-enyl 2-(3,4,4a,5,10,10a-hexahydroanthracen-9-ylmethylsulfanyl)acetate?
2-methylprop-2-enyl 2-(3,4,4a,5,10,10a-hexahydroanthracen-9-ylmethylsulfanyl)acetate has a molecular weight of 342.50 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enyl 2-(3,4,4a,5,10,10a-hexahydroanthracen-9-ylmethylsulfanyl)acetate is sourced from PubChem (CID 88940336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).