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

C22H18O2S — CID 164670090

IUPAC(3R,4S)-4-(4-methylphenyl)sulfanyl-3-phenyl-3,4-dihydroisochromen-1-one
SMILESCc1ccc(S[C@H]2c3ccccc3C(=O)O[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C22H18O2S/c1-15-11-13-17(14-12-15)25-21-18-9-5-6-10-19(18)22(23)24-20(21)16-7-3-2-4-8-16/h2-14,20-21H,1H3/t20-,21+/m1/s1
InChIKeyQOWYSDOSDPJXOJ-RTWAWAEBSA-N
MW346.45 g/mol
LogP5.74
Rot. Bonds3

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

(3R,4S)-4-(4-methylphenyl)sulfanyl-3-phenyl-3,4-dihydroisochromen-1-one (PubChem CID 164670090) has the molecular formula C22H18O2S and a molecular weight of 346.45 g/mol. Its IUPAC name is (3R,4S)-4-(4-methylphenyl)sulfanyl-3-phenyl-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name(3R,4S)-4-(4-methylphenyl)sulfanyl-3-phenyl-3,4-dihydroisochromen-1-one
PubChem CID164670090
Molecular FormulaC22H18O2S
Molecular Weight346.45 g/mol
Exact Mass346.10
IUPAC Name(3R,4S)-4-(4-methylphenyl)sulfanyl-3-phenyl-3,4-dihydroisochromen-1-one
SMILESCc1ccc(S[C@H]2c3ccccc3C(=O)O[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C22H18O2S/c1-15-11-13-17(14-12-15)25-21-18-9-5-6-10-19(18)22(23)24-20(21)16-7-3-2-4-8-16/h2-14,20-21H,1H3/t20-,21+/m1/s1
InChIKeyQOWYSDOSDPJXOJ-RTWAWAEBSA-N
XLogP5.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.45
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4R,5S)-4-(4-methylphenyl)sulfanyl-5-phenyloxolan-2-one
CID 10708196
(4R,5R)-4-(4-methylphenyl)-5-phenyl-1,3-dioxolan-2-one
CID 177461861
(3S)-3-phenyl-3H-2-benzofuran-1-one
CID 725855
(3R,4R)-1,8-dimethyl-3-(4-methylphenyl)sulfanyl-4-phenyl-3,4-dihydroquinolin-2-one
CID 134854352
[(3S,4S)-1-oxo-3-phenyl-3,4-dihydroisochromen-4-yl] acetate
CID 57331974
3-(4-methylphenoxy)-3H-2-benzofuran-1-one
CID 10538000
3-(4-methylphenyl)sulfonyl-3H-2-benzofuran-1-one
CID 14761833
(3S,4S)-4-azido-3-phenyl-3,4-dihydroisochromen-1-one
CID 57331975
4-(4-methylphenyl)-5-phenyloxolan-2-one
CID 144706058
2-(4-methylphenyl)-3-phenyloxirane
CID 602487
2-(4-methylphenyl)-2,3-dihydrochromen-4-one
CID 2802466
4-(4-methylphenyl)-4H-phthalazin-1-one
CID 46784026

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(4-methylphenyl)sulfanyl-3-phenyl-3,4-dihydroisochromen-1-one?
The IUPAC name of (3R,4S)-4-(4-methylphenyl)sulfanyl-3-phenyl-3,4-dihydroisochromen-1-one (CID 164670090) is (3R,4S)-4-(4-methylphenyl)sulfanyl-3-phenyl-3,4-dihydroisochromen-1-one.
What is the SMILES notation for (3R,4S)-4-(4-methylphenyl)sulfanyl-3-phenyl-3,4-dihydroisochromen-1-one?
The canonical SMILES for (3R,4S)-4-(4-methylphenyl)sulfanyl-3-phenyl-3,4-dihydroisochromen-1-one is Cc1ccc(S[C@H]2c3ccccc3C(=O)O[C@@H]2c2ccccc2)cc1.
What is the InChIKey of (3R,4S)-4-(4-methylphenyl)sulfanyl-3-phenyl-3,4-dihydroisochromen-1-one?
The InChIKey is QOWYSDOSDPJXOJ-RTWAWAEBSA-N. The full InChI is InChI=1S/C22H18O2S/c1-15-11-13-17(14-12-15)25-21-18-9-5-6-10-19(18)22(23)24-20(21)16-7-3-2-4-8-16/h2-14,20-21H,1H3/t20-,21+/m1/s1.
What are the key properties of (3R,4S)-4-(4-methylphenyl)sulfanyl-3-phenyl-3,4-dihydroisochromen-1-one?
(3R,4S)-4-(4-methylphenyl)sulfanyl-3-phenyl-3,4-dihydroisochromen-1-one has a molecular weight of 346.45 g/mol, XLogP of 5.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(4-methylphenyl)sulfanyl-3-phenyl-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 164670090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).