ethyl 3-phenylsulfanyl-1H-indene-2-carboxylate

C18H16O2S — CID 59903392

IUPACethyl 3-phenylsulfanyl-1H-indene-2-carboxylate
SMILESCCOC(=O)C1=C(Sc2ccccc2)c2ccccc2C1
InChIInChI=1S/C18H16O2S/c1-2-20-18(19)16-12-13-8-6-7-11-15(13)17(16)21-14-9-4-3-5-10-14/h3-11H,2,12H2,1H3
InChIKeyUFUJNWCAZCEYFA-UHFFFAOYSA-N
MW296.39 g/mol
LogP4.31
Rot. Bonds4

About ethyl 3-phenylsulfanyl-1H-indene-2-carboxylate

ethyl 3-phenylsulfanyl-1H-indene-2-carboxylate (PubChem CID 59903392) has the molecular formula C18H16O2S and a molecular weight of 296.39 g/mol. Its IUPAC name is ethyl 3-phenylsulfanyl-1H-indene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-phenylsulfanyl-1H-indene-2-carboxylate
PubChem CID59903392
Molecular FormulaC18H16O2S
Molecular Weight296.39 g/mol
Exact Mass296.09
IUPAC Nameethyl 3-phenylsulfanyl-1H-indene-2-carboxylate
SMILESCCOC(=O)C1=C(Sc2ccccc2)c2ccccc2C1
InChIInChI=1S/C18H16O2S/c1-2-20-18(19)16-12-13-8-6-7-11-15(13)17(16)21-14-9-4-3-5-10-14/h3-11H,2,12H2,1H3
InChIKeyUFUJNWCAZCEYFA-UHFFFAOYSA-N
XLogP4.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-Methylsulfanyl-phenyl)-4,5-dihydro-3aH-naphtho[2,1-b]furan-2-one
CID 10990488
3-(4-methylsulfinylphenyl)-4-phenyl-2H-furan-5-one
CID 9948196
4-[4-(methylsulfinyl)phenyl]-3-phenylfuran-2-(5H)-one
CID 44411662
3-[4-[(S)-methylsulfinyl]phenyl]-4-phenyl-2H-furan-5-one
CID 67288784
2(5H)-Furanone, 4-[4-(methylthio)phenyl]-3-phenyl-
CID 11044235
3-(4-(Methylthio)phenyl)-4-phenylfuran-2,5-dione
CID 16036828
4-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)-2H-furan-5-one
CID 118721980
methyl 2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate
CID 70682308
propan-2-yl 2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate
CID 70684392
ethyl 2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate
CID 70694890
ethyl 2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]-2-methylpropanoate
CID 70696948
Ralfuranone D
CID 139588275

Frequently Asked Questions

What is the IUPAC name of ethyl 3-phenylsulfanyl-1H-indene-2-carboxylate?
The IUPAC name of ethyl 3-phenylsulfanyl-1H-indene-2-carboxylate (CID 59903392) is ethyl 3-phenylsulfanyl-1H-indene-2-carboxylate.
What is the SMILES notation for ethyl 3-phenylsulfanyl-1H-indene-2-carboxylate?
The canonical SMILES for ethyl 3-phenylsulfanyl-1H-indene-2-carboxylate is CCOC(=O)C1=C(Sc2ccccc2)c2ccccc2C1.
What is the InChIKey of ethyl 3-phenylsulfanyl-1H-indene-2-carboxylate?
The InChIKey is UFUJNWCAZCEYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O2S/c1-2-20-18(19)16-12-13-8-6-7-11-15(13)17(16)21-14-9-4-3-5-10-14/h3-11H,2,12H2,1H3.
What are the key properties of ethyl 3-phenylsulfanyl-1H-indene-2-carboxylate?
ethyl 3-phenylsulfanyl-1H-indene-2-carboxylate has a molecular weight of 296.39 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-phenylsulfanyl-1H-indene-2-carboxylate is sourced from PubChem (CID 59903392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).