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

C20H22O2S — CID 91245745

IUPACethane;ethyl 3-phenylsulfanyl-1H-indene-2-carboxylate
SMILESCC.CCOC(=O)C1=C(Sc2ccccc2)c2ccccc2C1
InChIInChI=1S/C18H16O2S.C2H6/c1-2-20-18(19)16-12-13-8-6-7-11-15(13)17(16)21-14-9-4-3-5-10-14;1-2/h3-11H,2,12H2,1H3;1-2H3
InChIKeyNDJPJCOQEUXBFT-UHFFFAOYSA-N
MW326.46 g/mol
LogP5.34
Rot. Bonds4

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

ethane;ethyl 3-phenylsulfanyl-1H-indene-2-carboxylate (PubChem CID 91245745) has the molecular formula C20H22O2S and a molecular weight of 326.46 g/mol. Its IUPAC name is ethane;ethyl 3-phenylsulfanyl-1H-indene-2-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 3-phenylsulfanyl-1H-indene-2-carboxylate
PubChem CID91245745
Molecular FormulaC20H22O2S
Molecular Weight326.46 g/mol
Exact Mass326.13
IUPAC Nameethane;ethyl 3-phenylsulfanyl-1H-indene-2-carboxylate
SMILESCC.CCOC(=O)C1=C(Sc2ccccc2)c2ccccc2C1
InChIInChI=1S/C18H16O2S.C2H6/c1-2-20-18(19)16-12-13-8-6-7-11-15(13)17(16)21-14-9-4-3-5-10-14;1-2/h3-11H,2,12H2,1H3;1-2H3
InChIKeyNDJPJCOQEUXBFT-UHFFFAOYSA-N
XLogP5.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.46
LogP ≤ 55.34
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 ethane;ethyl 3-phenylsulfanyl-1H-indene-2-carboxylate?
The IUPAC name of ethane;ethyl 3-phenylsulfanyl-1H-indene-2-carboxylate (CID 91245745) is ethane;ethyl 3-phenylsulfanyl-1H-indene-2-carboxylate.
What is the SMILES notation for ethane;ethyl 3-phenylsulfanyl-1H-indene-2-carboxylate?
The canonical SMILES for ethane;ethyl 3-phenylsulfanyl-1H-indene-2-carboxylate is CC.CCOC(=O)C1=C(Sc2ccccc2)c2ccccc2C1.
What is the InChIKey of ethane;ethyl 3-phenylsulfanyl-1H-indene-2-carboxylate?
The InChIKey is NDJPJCOQEUXBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O2S.C2H6/c1-2-20-18(19)16-12-13-8-6-7-11-15(13)17(16)21-14-9-4-3-5-10-14;1-2/h3-11H,2,12H2,1H3;1-2H3.
What are the key properties of ethane;ethyl 3-phenylsulfanyl-1H-indene-2-carboxylate?
ethane;ethyl 3-phenylsulfanyl-1H-indene-2-carboxylate has a molecular weight of 326.46 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 3-phenylsulfanyl-1H-indene-2-carboxylate is sourced from PubChem (CID 91245745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).