ethyl 4-(4-methylphenyl)sulfanyltricyclo[4.2.1.02,5]nona-3,7-diene-3-carboxylate

C19H20O2S — CID 73060224

IUPACethyl 4-(4-methylphenyl)sulfanyltricyclo[4.2.1.02,5]nona-3,7-diene-3-carboxylate
SMILESCCOC(=O)C1=C(Sc2ccc(C)cc2)C2C3C=CC(C3)C12
InChIInChI=1S/C19H20O2S/c1-3-21-19(20)17-15-12-6-7-13(10-12)16(15)18(17)22-14-8-4-11(2)5-9-14/h4-9,12-13,15-16H,3,10H2,1-2H3
InChIKeyILYLWVQDWZQYTN-UHFFFAOYSA-N
MW312.43 g/mol
LogP4.36
Rot. Bonds4

About ethyl 4-(4-methylphenyl)sulfanyltricyclo[4.2.1.02,5]nona-3,7-diene-3-carboxylate

ethyl 4-(4-methylphenyl)sulfanyltricyclo[4.2.1.02,5]nona-3,7-diene-3-carboxylate (PubChem CID 73060224) has the molecular formula C19H20O2S and a molecular weight of 312.43 g/mol. Its IUPAC name is ethyl 4-(4-methylphenyl)sulfanyltricyclo[4.2.1.02,5]nona-3,7-diene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-methylphenyl)sulfanyltricyclo[4.2.1.02,5]nona-3,7-diene-3-carboxylate
PubChem CID73060224
Molecular FormulaC19H20O2S
Molecular Weight312.43 g/mol
Exact Mass312.12
IUPAC Nameethyl 4-(4-methylphenyl)sulfanyltricyclo[4.2.1.02,5]nona-3,7-diene-3-carboxylate
SMILESCCOC(=O)C1=C(Sc2ccc(C)cc2)C2C3C=CC(C3)C12
InChIInChI=1S/C19H20O2S/c1-3-21-19(20)17-15-12-6-7-13(10-12)16(15)18(17)22-14-8-4-11(2)5-9-14/h4-9,12-13,15-16H,3,10H2,1-2H3
InChIKeyILYLWVQDWZQYTN-UHFFFAOYSA-N
XLogP4.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.43
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Dimethyl 3-(4-methylphenyl)sulfanyl-4-phenyltricyclo[4.2.1.02,5]nona-3,7-diene-7,8-dicarboxylate
CID 72986579
acetyl (1R,2S,5R,6S)-4-phenylsulfanyltricyclo[4.2.1.02,5]non-7-ene-3-carboxylate
CID 134881494
methyl (1R,2S,5R,6S)-4-phenylsulfanyltricyclo[4.2.1.02,5]non-7-ene-3-carboxylate
CID 134881638
CID 135018677
CID 135018677
3-Cyclopentyl-2-(4-ethylsulfanyl-phenyl)-acrylic acid ethyl ester
CID 53733671
ethyl (E)-3-cyclopentyl-2-(4-cyclopropylsulfanylphenyl)prop-2-enoate
CID 57956617
S-[4-(5-oxo-4-phenyl-2H-furan-3-yl)phenyl] butanethioate
CID 59738821
ethyl 3-phenylsulfanyl-1H-indene-2-carboxylate
CID 59903392
(E)-3-Cyclohexyl-2-(4-isopropylsulfanyl-phenyl)-acrylic acid ethyl ester
CID 67084393
Ethyl 3-cyclohexyl-2-(4-propan-2-ylsulfanylphenyl)prop-2-enoate
CID 67084395
(E)-3-Cyclopentyl-2-(4-methylsulfanyl-phenyl)-acrylic acid ethyl ester
CID 67084466
3-Cyclopentyl-2-(4-methylsulfanyl-phenyl)-acrylic acid ethyl ester
CID 67084468

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methylphenyl)sulfanyltricyclo[4.2.1.02,5]nona-3,7-diene-3-carboxylate?
The IUPAC name of ethyl 4-(4-methylphenyl)sulfanyltricyclo[4.2.1.02,5]nona-3,7-diene-3-carboxylate (CID 73060224) is ethyl 4-(4-methylphenyl)sulfanyltricyclo[4.2.1.02,5]nona-3,7-diene-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-methylphenyl)sulfanyltricyclo[4.2.1.02,5]nona-3,7-diene-3-carboxylate?
The canonical SMILES for ethyl 4-(4-methylphenyl)sulfanyltricyclo[4.2.1.02,5]nona-3,7-diene-3-carboxylate is CCOC(=O)C1=C(Sc2ccc(C)cc2)C2C3C=CC(C3)C12.
What is the InChIKey of ethyl 4-(4-methylphenyl)sulfanyltricyclo[4.2.1.02,5]nona-3,7-diene-3-carboxylate?
The InChIKey is ILYLWVQDWZQYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O2S/c1-3-21-19(20)17-15-12-6-7-13(10-12)16(15)18(17)22-14-8-4-11(2)5-9-14/h4-9,12-13,15-16H,3,10H2,1-2H3.
What are the key properties of ethyl 4-(4-methylphenyl)sulfanyltricyclo[4.2.1.02,5]nona-3,7-diene-3-carboxylate?
ethyl 4-(4-methylphenyl)sulfanyltricyclo[4.2.1.02,5]nona-3,7-diene-3-carboxylate has a molecular weight of 312.43 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methylphenyl)sulfanyltricyclo[4.2.1.02,5]nona-3,7-diene-3-carboxylate is sourced from PubChem (CID 73060224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).