3-[1-[3-(benzenecarbonothioyl)phenyl]ethyl]isochromen-1-one

C24H18O2S — CID 102111454

IUPAC3-[1-[3-(benzenecarbonothioyl)phenyl]ethyl]isochromen-1-one
SMILESCC(c1cccc(C(=S)c2ccccc2)c1)c1cc2ccccc2c(=O)o1
InChIInChI=1S/C24H18O2S/c1-16(22-15-19-10-5-6-13-21(19)24(25)26-22)18-11-7-12-20(14-18)23(27)17-8-3-2-4-9-17/h2-16H,1H3
InChIKeyOXXQHUSARCCZQX-UHFFFAOYSA-N
MW370.47 g/mol
LogP5.71
Rot. Bonds4

About 3-[1-[3-(benzenecarbonothioyl)phenyl]ethyl]isochromen-1-one

3-[1-[3-(benzenecarbonothioyl)phenyl]ethyl]isochromen-1-one (PubChem CID 102111454) has the molecular formula C24H18O2S and a molecular weight of 370.47 g/mol. Its IUPAC name is 3-[1-[3-(benzenecarbonothioyl)phenyl]ethyl]isochromen-1-one.

Molecular Properties

Compound Name3-[1-[3-(benzenecarbonothioyl)phenyl]ethyl]isochromen-1-one
PubChem CID102111454
Molecular FormulaC24H18O2S
Molecular Weight370.47 g/mol
Exact Mass370.10
IUPAC Name3-[1-[3-(benzenecarbonothioyl)phenyl]ethyl]isochromen-1-one
SMILESCC(c1cccc(C(=S)c2ccccc2)c1)c1cc2ccccc2c(=O)o1
InChIInChI=1S/C24H18O2S/c1-16(22-15-19-10-5-6-13-21(19)24(25)26-22)18-11-7-12-20(14-18)23(27)17-8-3-2-4-9-17/h2-16H,1H3
InChIKeyOXXQHUSARCCZQX-UHFFFAOYSA-N
XLogP5.71
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.47
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(1-hydroxyethyl)isochromen-1-one
CID 11171487
3-(1-aminoethyl)isochromen-1-one
CID 123222281
3-[(2S)-2-hydroxypropyl]isochromen-1-one
CID 25058370
3-(methylamino)isochromen-1-one
CID 139097561
4-hydroxy-6-(1-phenylethyl)pyran-2-one
CID 54690177
5-hydroxy-2-(1-phenylethyl)chromen-4-one
CID 175503361
N,N-di(butan-2-yl)-1-oxoisochromene-3-carboxamide
CID 122157408
(1R,2S)-1-naphthalen-1-yl-2-phenylpropan-1-ol
CID 11161331
3-naphthalen-1-ylisochromen-1-one
CID 46868593
5-oxatricyclo[7.6.0.03,7]pentadeca-1,3(7),8,10,12,14-hexaene-4,6-dione
CID 71358715
sodium;2-amino-2-[3-(4-methylbenzenecarbothioyl)phenyl]acetic acid;hydride;hydrate
CID 173418210
3-[1-(3-tert-butylphenyl)ethyl]benzoic acid
CID 175005930

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(benzenecarbonothioyl)phenyl]ethyl]isochromen-1-one?
The IUPAC name of 3-[1-[3-(benzenecarbonothioyl)phenyl]ethyl]isochromen-1-one (CID 102111454) is 3-[1-[3-(benzenecarbonothioyl)phenyl]ethyl]isochromen-1-one.
What is the SMILES notation for 3-[1-[3-(benzenecarbonothioyl)phenyl]ethyl]isochromen-1-one?
The canonical SMILES for 3-[1-[3-(benzenecarbonothioyl)phenyl]ethyl]isochromen-1-one is CC(c1cccc(C(=S)c2ccccc2)c1)c1cc2ccccc2c(=O)o1.
What is the InChIKey of 3-[1-[3-(benzenecarbonothioyl)phenyl]ethyl]isochromen-1-one?
The InChIKey is OXXQHUSARCCZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18O2S/c1-16(22-15-19-10-5-6-13-21(19)24(25)26-22)18-11-7-12-20(14-18)23(27)17-8-3-2-4-9-17/h2-16H,1H3.
What are the key properties of 3-[1-[3-(benzenecarbonothioyl)phenyl]ethyl]isochromen-1-one?
3-[1-[3-(benzenecarbonothioyl)phenyl]ethyl]isochromen-1-one has a molecular weight of 370.47 g/mol, XLogP of 5.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(benzenecarbonothioyl)phenyl]ethyl]isochromen-1-one is sourced from PubChem (CID 102111454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).