1-ethylsulfanyl-5'-methoxyspiro[1,2-dihydroindene-3,3'-1-benzofuran]-2'-one

C19H18O3S — CID 58629970

IUPAC1-ethylsulfanyl-5'-methoxyspiro[1,2-dihydroindene-3,3'-1-benzofuran]-2'-one
SMILESCCSC1CC2(C(=O)Oc3ccc(OC)cc32)c2ccccc21
InChIInChI=1S/C19H18O3S/c1-3-23-17-11-19(14-7-5-4-6-13(14)17)15-10-12(21-2)8-9-16(15)22-18(19)20/h4-10,17H,3,11H2,1-2H3
InChIKeyJNMMKZBZPGYAAI-UHFFFAOYSA-N
MW326.42 g/mol
LogP4.10
Rot. Bonds3

About 1-ethylsulfanyl-5'-methoxyspiro[1,2-dihydroindene-3,3'-1-benzofuran]-2'-one

1-ethylsulfanyl-5'-methoxyspiro[1,2-dihydroindene-3,3'-1-benzofuran]-2'-one (PubChem CID 58629970) has the molecular formula C19H18O3S and a molecular weight of 326.42 g/mol. Its IUPAC name is 1-ethylsulfanyl-5'-methoxyspiro[1,2-dihydroindene-3,3'-1-benzofuran]-2'-one.

Molecular Properties

Compound Name1-ethylsulfanyl-5'-methoxyspiro[1,2-dihydroindene-3,3'-1-benzofuran]-2'-one
PubChem CID58629970
Molecular FormulaC19H18O3S
Molecular Weight326.42 g/mol
Exact Mass326.10
IUPAC Name1-ethylsulfanyl-5'-methoxyspiro[1,2-dihydroindene-3,3'-1-benzofuran]-2'-one
SMILESCCSC1CC2(C(=O)Oc3ccc(OC)cc32)c2ccccc21
InChIInChI=1S/C19H18O3S/c1-3-23-17-11-19(14-7-5-4-6-13(14)17)15-10-12(21-2)8-9-16(15)22-18(19)20/h4-10,17H,3,11H2,1-2H3
InChIKeyJNMMKZBZPGYAAI-UHFFFAOYSA-N
XLogP4.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,8S,10R)-4-methoxy-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2(7),3,5-trien-15-one
CID 101242052
2-benzyl-6-methoxy-4,4-diphenyl-1,3-benzodioxine
CID 56654259
5,5'-dimethoxy-3,3'-spirobi[2H-1-benzofuran]
CID 14070048
5-methoxy-3,3-dimethylspiro[2H-indene-1,1'-naphthalene]-2'-one
CID 138963859
2-[(9R)-2-methoxy-9H-xanthen-9-yl]cyclohexane-1,3-dione
CID 51402928
(1R,2R,3R,6S,7R,8S)-11-methoxy-22-oxaheptacyclo[6.6.6.32,7.23,6.02,7.09,14.015,20]pentacosa-4,9(14),10,12,15,17,19-heptaene-21,23-dione
CID 10762580
(1R,2S,3S,6R,7R,8S)-11-methoxy-22-oxaheptacyclo[6.6.6.32,7.13,6.02,7.09,14.015,20]tetracosa-4,9(14),10,12,15,17,19-heptaene-21,23-dione
CID 10785381
3,3-dimethyl-5-phenylmethoxy-1-benzofuran-2-one
CID 563751
9,9-bis(4-methoxyphenyl)xanthene
CID 139202599
(1S,8R)-4-methoxy-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13,15(19)-heptaene-16,18-dione
CID 10614452
1-(4-methoxy-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)-N-methylmethanamine
CID 154098192
(3R,4'R)-3',4'-bis(4-methoxyphenyl)spiro[1-benzofuran-3,5'-4H-1,2-oxazole]-2-one
CID 102154957

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfanyl-5'-methoxyspiro[1,2-dihydroindene-3,3'-1-benzofuran]-2'-one?
The IUPAC name of 1-ethylsulfanyl-5'-methoxyspiro[1,2-dihydroindene-3,3'-1-benzofuran]-2'-one (CID 58629970) is 1-ethylsulfanyl-5'-methoxyspiro[1,2-dihydroindene-3,3'-1-benzofuran]-2'-one.
What is the SMILES notation for 1-ethylsulfanyl-5'-methoxyspiro[1,2-dihydroindene-3,3'-1-benzofuran]-2'-one?
The canonical SMILES for 1-ethylsulfanyl-5'-methoxyspiro[1,2-dihydroindene-3,3'-1-benzofuran]-2'-one is CCSC1CC2(C(=O)Oc3ccc(OC)cc32)c2ccccc21.
What is the InChIKey of 1-ethylsulfanyl-5'-methoxyspiro[1,2-dihydroindene-3,3'-1-benzofuran]-2'-one?
The InChIKey is JNMMKZBZPGYAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O3S/c1-3-23-17-11-19(14-7-5-4-6-13(14)17)15-10-12(21-2)8-9-16(15)22-18(19)20/h4-10,17H,3,11H2,1-2H3.
What are the key properties of 1-ethylsulfanyl-5'-methoxyspiro[1,2-dihydroindene-3,3'-1-benzofuran]-2'-one?
1-ethylsulfanyl-5'-methoxyspiro[1,2-dihydroindene-3,3'-1-benzofuran]-2'-one has a molecular weight of 326.42 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanyl-5'-methoxyspiro[1,2-dihydroindene-3,3'-1-benzofuran]-2'-one is sourced from PubChem (CID 58629970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).