(3R,4S)-4-ethylsulfanyl-3-phenyl-3,4-dihydroisochromen-1-one

C17H16O2S — CID 164670091

IUPAC(3R,4S)-4-ethylsulfanyl-3-phenyl-3,4-dihydroisochromen-1-one
SMILESCCS[C@H]1c2ccccc2C(=O)O[C@@H]1c1ccccc1
InChIInChI=1S/C17H16O2S/c1-2-20-16-13-10-6-7-11-14(13)17(18)19-15(16)12-8-4-3-5-9-12/h3-11,15-16H,2H2,1H3/t15-,16+/m1/s1
InChIKeyYIVUAMQCSNNSPU-CVEARBPZSA-N
MW284.38 g/mol
LogP4.39
Rot. Bonds3

About (3R,4S)-4-ethylsulfanyl-3-phenyl-3,4-dihydroisochromen-1-one

(3R,4S)-4-ethylsulfanyl-3-phenyl-3,4-dihydroisochromen-1-one (PubChem CID 164670091) has the molecular formula C17H16O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is (3R,4S)-4-ethylsulfanyl-3-phenyl-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name(3R,4S)-4-ethylsulfanyl-3-phenyl-3,4-dihydroisochromen-1-one
PubChem CID164670091
Molecular FormulaC17H16O2S
Molecular Weight284.38 g/mol
Exact Mass284.09
IUPAC Name(3R,4S)-4-ethylsulfanyl-3-phenyl-3,4-dihydroisochromen-1-one
SMILESCCS[C@H]1c2ccccc2C(=O)O[C@@H]1c1ccccc1
InChIInChI=1S/C17H16O2S/c1-2-20-16-13-10-6-7-11-14(13)17(18)19-15(16)12-8-4-3-5-9-12/h3-11,15-16H,2H2,1H3/t15-,16+/m1/s1
InChIKeyYIVUAMQCSNNSPU-CVEARBPZSA-N
XLogP4.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-ethylsulfanyl-3-phenyl-3,4-dihydroisochromen-1-one?
The IUPAC name of (3R,4S)-4-ethylsulfanyl-3-phenyl-3,4-dihydroisochromen-1-one (CID 164670091) is (3R,4S)-4-ethylsulfanyl-3-phenyl-3,4-dihydroisochromen-1-one.
What is the SMILES notation for (3R,4S)-4-ethylsulfanyl-3-phenyl-3,4-dihydroisochromen-1-one?
The canonical SMILES for (3R,4S)-4-ethylsulfanyl-3-phenyl-3,4-dihydroisochromen-1-one is CCS[C@H]1c2ccccc2C(=O)O[C@@H]1c1ccccc1.
What is the InChIKey of (3R,4S)-4-ethylsulfanyl-3-phenyl-3,4-dihydroisochromen-1-one?
The InChIKey is YIVUAMQCSNNSPU-CVEARBPZSA-N. The full InChI is InChI=1S/C17H16O2S/c1-2-20-16-13-10-6-7-11-14(13)17(18)19-15(16)12-8-4-3-5-9-12/h3-11,15-16H,2H2,1H3/t15-,16+/m1/s1.
What are the key properties of (3R,4S)-4-ethylsulfanyl-3-phenyl-3,4-dihydroisochromen-1-one?
(3R,4S)-4-ethylsulfanyl-3-phenyl-3,4-dihydroisochromen-1-one has a molecular weight of 284.38 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-ethylsulfanyl-3-phenyl-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 164670091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).