diethyl 4-ethenyl-6-methylsulfanyl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate

C19H24O4S — CID 135066729

IUPACdiethyl 4-ethenyl-6-methylsulfanyl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
SMILESC=CC1CC(C(=O)OCC)(C(=O)OCC)Cc2ccc(SC)cc21
InChIInChI=1S/C19H24O4S/c1-5-13-11-19(17(20)22-6-2,18(21)23-7-3)12-14-8-9-15(24-4)10-16(13)14/h5,8-10,13H,1,6-7,11-12H2,2-4H3
InChIKeyRTBVNRHTPGNQSS-UHFFFAOYSA-N
MW348.46 g/mol
LogP3.74
Rot. Bonds6

About diethyl 4-ethenyl-6-methylsulfanyl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate

diethyl 4-ethenyl-6-methylsulfanyl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate (PubChem CID 135066729) has the molecular formula C19H24O4S and a molecular weight of 348.46 g/mol. Its IUPAC name is diethyl 4-ethenyl-6-methylsulfanyl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-ethenyl-6-methylsulfanyl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
PubChem CID135066729
Molecular FormulaC19H24O4S
Molecular Weight348.46 g/mol
Exact Mass348.14
IUPAC Namediethyl 4-ethenyl-6-methylsulfanyl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
SMILESC=CC1CC(C(=O)OCC)(C(=O)OCC)Cc2ccc(SC)cc21
InChIInChI=1S/C19H24O4S/c1-5-13-11-19(17(20)22-6-2,18(21)23-7-3)12-14-8-9-15(24-4)10-16(13)14/h5,8-10,13H,1,6-7,11-12H2,2-4H3
InChIKeyRTBVNRHTPGNQSS-UHFFFAOYSA-N
XLogP3.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.46
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

diethyl 3,4-dihydro-4-vinylnaphthalene-2,2(1H)-dicarboxylate
CID 24991933
diethyl 4-ethenyl-6-methyl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
CID 102276173
diethyl 4-phenylsulfanyl-2H-naphthalene-1,1-dicarboxylate
CID 71604631
Diethyl 2-(9,9,10,10-tetrafluoro-5-methylsulfanyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)propanedioate
CID 20373395
Dimethyl 3-[2-(4-fluorophenyl)-4-methylsulfonylphenyl]cyclopent-3-ene-1,1-dicarboxylate
CID 23203748
dimethyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]propanedioate
CID 140360021
diethyl 2-benzyl-2-[(Z)-2-[(R)-(4-methylphenyl)sulfinyl]ethenyl]propanedioate
CID 10024801
diethyl 3-prop-1-en-2-yl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
CID 14639521
Diethyl 4,4-dimethyl-1,3-dihydronaphthalene-2,2-dicarboxylate
CID 54763661
Dimethyl-2-[4-(methylthio)phenyl]cyclopropane-1,1-dicarboxylate
CID 166175090
Diethyl 2-[(4-methylsulfanylphenyl)methyl]propanedioate
CID 11087760
Methyl 3-hydroxy-2-(6-methylsulfanylnaphthalen-2-yl)propanoate
CID 20335248

Frequently Asked Questions

What is the IUPAC name of diethyl 4-ethenyl-6-methylsulfanyl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate?
The IUPAC name of diethyl 4-ethenyl-6-methylsulfanyl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate (CID 135066729) is diethyl 4-ethenyl-6-methylsulfanyl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate.
What is the SMILES notation for diethyl 4-ethenyl-6-methylsulfanyl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate?
The canonical SMILES for diethyl 4-ethenyl-6-methylsulfanyl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate is C=CC1CC(C(=O)OCC)(C(=O)OCC)Cc2ccc(SC)cc21.
What is the InChIKey of diethyl 4-ethenyl-6-methylsulfanyl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate?
The InChIKey is RTBVNRHTPGNQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O4S/c1-5-13-11-19(17(20)22-6-2,18(21)23-7-3)12-14-8-9-15(24-4)10-16(13)14/h5,8-10,13H,1,6-7,11-12H2,2-4H3.
What are the key properties of diethyl 4-ethenyl-6-methylsulfanyl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate?
diethyl 4-ethenyl-6-methylsulfanyl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate has a molecular weight of 348.46 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-ethenyl-6-methylsulfanyl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate is sourced from PubChem (CID 135066729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).