dimethyl 2-phenyl-3-(thian-2-yl)indene-1,1-dicarboxylate

C24H24O4S — CID 126715914

IUPACdimethyl 2-phenyl-3-(thian-2-yl)indene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C(c2ccccc2)=C(C2CCCCS2)c2ccccc21
InChIInChI=1S/C24H24O4S/c1-27-22(25)24(23(26)28-2)18-13-7-6-12-17(18)20(19-14-8-9-15-29-19)21(24)16-10-4-3-5-11-16/h3-7,10-13,19H,8-9,14-15H2,1-2H3
InChIKeyIEQOZSUYFGNKKV-UHFFFAOYSA-N
MW408.52 g/mol
LogP4.48
Rot. Bonds4

About dimethyl 2-phenyl-3-(thian-2-yl)indene-1,1-dicarboxylate

dimethyl 2-phenyl-3-(thian-2-yl)indene-1,1-dicarboxylate (PubChem CID 126715914) has the molecular formula C24H24O4S and a molecular weight of 408.52 g/mol. Its IUPAC name is dimethyl 2-phenyl-3-(thian-2-yl)indene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-phenyl-3-(thian-2-yl)indene-1,1-dicarboxylate
PubChem CID126715914
Molecular FormulaC24H24O4S
Molecular Weight408.52 g/mol
Exact Mass408.14
IUPAC Namedimethyl 2-phenyl-3-(thian-2-yl)indene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C(c2ccccc2)=C(C2CCCCS2)c2ccccc21
InChIInChI=1S/C24H24O4S/c1-27-22(25)24(23(26)28-2)18-13-7-6-12-17(18)20(19-14-8-9-15-29-19)21(24)16-10-4-3-5-11-16/h3-7,10-13,19H,8-9,14-15H2,1-2H3
InChIKeyIEQOZSUYFGNKKV-UHFFFAOYSA-N
XLogP4.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 3-(hydroxymethyl)-2-phenylindene-1,1-dicarboxylate
CID 126715852
tetramethyl 2,5-dimethyl-3,6-diphenylcyclohexa-2,5-diene-1,1,4,4-tetracarboxylate
CID 101226398
methyl 7-phenylbicyclo[4.1.0]heptane-7-carboxylate
CID 22084933
dimethyl (1R,2S)-1,2-dimethyl-3,4-diphenylcyclobut-3-ene-1,2-dicarboxylate
CID 100937971
methyl 3-anilino-2-methylthiane-3-carboxylate
CID 79951242
dimethyl 6-(4-acetylphenyl)-11-butylbenzo[a]fluorene-5,5-dicarboxylate
CID 102308408
methyl (2S)-3-cyclohexyl-2-[(9-phenylfluoren-9-yl)amino]propanoate
CID 10788530
methyl 1-(2-phenylphenyl)cyclohexa-2,4-diene-1-carboxylate
CID 175165492
dimethyl tetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaene-1,8-dicarboxylate
CID 102099332
methyl 3-(2-chloroanilino)-2-methylthiane-3-carboxylate
CID 79951848
ethyl 1-(2-oxocyclohexyl)-2,3-diphenylcycloprop-2-ene-1-carboxylate
CID 91741060
cyclopenta-1,3-diene;dimethyl 3-phenylindene-1,1-dicarboxylate
CID 174872515

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-phenyl-3-(thian-2-yl)indene-1,1-dicarboxylate?
The IUPAC name of dimethyl 2-phenyl-3-(thian-2-yl)indene-1,1-dicarboxylate (CID 126715914) is dimethyl 2-phenyl-3-(thian-2-yl)indene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 2-phenyl-3-(thian-2-yl)indene-1,1-dicarboxylate?
The canonical SMILES for dimethyl 2-phenyl-3-(thian-2-yl)indene-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)C(c2ccccc2)=C(C2CCCCS2)c2ccccc21.
What is the InChIKey of dimethyl 2-phenyl-3-(thian-2-yl)indene-1,1-dicarboxylate?
The InChIKey is IEQOZSUYFGNKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O4S/c1-27-22(25)24(23(26)28-2)18-13-7-6-12-17(18)20(19-14-8-9-15-29-19)21(24)16-10-4-3-5-11-16/h3-7,10-13,19H,8-9,14-15H2,1-2H3.
What are the key properties of dimethyl 2-phenyl-3-(thian-2-yl)indene-1,1-dicarboxylate?
dimethyl 2-phenyl-3-(thian-2-yl)indene-1,1-dicarboxylate has a molecular weight of 408.52 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-phenyl-3-(thian-2-yl)indene-1,1-dicarboxylate is sourced from PubChem (CID 126715914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).