(1R)-1-(3-methylsulfanylphenyl)-1-(2-phenylethynyl)-3,4-dihydroisochromene

C24H20OS — CID 132918514

IUPAC(1R)-1-(3-methylsulfanylphenyl)-1-(2-phenylethynyl)-3,4-dihydroisochromene
SMILESCSc1cccc([C@]2(C#Cc3ccccc3)OCCc3ccccc32)c1
InChIInChI=1S/C24H20OS/c1-26-22-12-7-11-21(18-22)24(16-14-19-8-3-2-4-9-19)23-13-6-5-10-20(23)15-17-25-24/h2-13,18H,15,17H2,1H3/t24-/m0/s1
InChIKeySIGGIUVSTXMVHR-DEOSSOPVSA-N
MW356.49 g/mol
LogP5.28
Rot. Bonds2

About (1R)-1-(3-methylsulfanylphenyl)-1-(2-phenylethynyl)-3,4-dihydroisochromene

(1R)-1-(3-methylsulfanylphenyl)-1-(2-phenylethynyl)-3,4-dihydroisochromene (PubChem CID 132918514) has the molecular formula C24H20OS and a molecular weight of 356.49 g/mol. Its IUPAC name is (1R)-1-(3-methylsulfanylphenyl)-1-(2-phenylethynyl)-3,4-dihydroisochromene.

Molecular Properties

Compound Name(1R)-1-(3-methylsulfanylphenyl)-1-(2-phenylethynyl)-3,4-dihydroisochromene
PubChem CID132918514
Molecular FormulaC24H20OS
Molecular Weight356.49 g/mol
Exact Mass356.12
IUPAC Name(1R)-1-(3-methylsulfanylphenyl)-1-(2-phenylethynyl)-3,4-dihydroisochromene
SMILESCSc1cccc([C@]2(C#Cc3ccccc3)OCCc3ccccc32)c1
InChIInChI=1S/C24H20OS/c1-26-22-12-7-11-21(18-22)24(16-14-19-8-3-2-4-9-19)23-13-6-5-10-20(23)15-17-25-24/h2-13,18H,15,17H2,1H3/t24-/m0/s1
InChIKeySIGGIUVSTXMVHR-DEOSSOPVSA-N
XLogP5.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.49
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2,5-dimethylphenyl)-2-(2-phenylethynyl)-1,3-dioxolane
CID 134454805
methyl (1R)-1-phenyl-1-(2-phenylethynyl)-3,4-dihydroisoquinoline-2-carboxylate
CID 132527261
1-methylsulfanyl-1-phenyl-3,4-dihydro-2H-isoquinoline
CID 141431344
trimethyl-[[7-(2-phenylethynyl)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]oxy]silane
CID 2752689
trimethyl-[[(7S)-7-(2-phenylethynyl)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]oxy]silane
CID 99863917
3-[1-(3-fluorophenyl)-3,4-dihydroisochromen-1-yl]-N,N-dimethylpropan-1-amine;hydrochloride
CID 132777437
3,3-diphenyl-1H-2-benzofuran
CID 571068
(7R)-5-fluoro-7-(2-phenylethynyl)bicyclo[4.2.0]octa-1(6),2,4-trien-7-ol
CID 7055773
1,1-diphenyl-3,4-dihydro-2H-isoquinoline
CID 59396601
(1R)-1-methyl-1-phenyl-3,4-dihydro-2H-isoquinoline;hydrochloride
CID 10220811
2-[4-[9-oxo-2-(2-phenylethynyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]phenyl]-2-(2-phenylethynyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-one
CID 153299282
1-(1-isocyanatocyclobutyl)-3-methylsulfanylbenzene
CID 117312875

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3-methylsulfanylphenyl)-1-(2-phenylethynyl)-3,4-dihydroisochromene?
The IUPAC name of (1R)-1-(3-methylsulfanylphenyl)-1-(2-phenylethynyl)-3,4-dihydroisochromene (CID 132918514) is (1R)-1-(3-methylsulfanylphenyl)-1-(2-phenylethynyl)-3,4-dihydroisochromene.
What is the SMILES notation for (1R)-1-(3-methylsulfanylphenyl)-1-(2-phenylethynyl)-3,4-dihydroisochromene?
The canonical SMILES for (1R)-1-(3-methylsulfanylphenyl)-1-(2-phenylethynyl)-3,4-dihydroisochromene is CSc1cccc([C@]2(C#Cc3ccccc3)OCCc3ccccc32)c1.
What is the InChIKey of (1R)-1-(3-methylsulfanylphenyl)-1-(2-phenylethynyl)-3,4-dihydroisochromene?
The InChIKey is SIGGIUVSTXMVHR-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H20OS/c1-26-22-12-7-11-21(18-22)24(16-14-19-8-3-2-4-9-19)23-13-6-5-10-20(23)15-17-25-24/h2-13,18H,15,17H2,1H3/t24-/m0/s1.
What are the key properties of (1R)-1-(3-methylsulfanylphenyl)-1-(2-phenylethynyl)-3,4-dihydroisochromene?
(1R)-1-(3-methylsulfanylphenyl)-1-(2-phenylethynyl)-3,4-dihydroisochromene has a molecular weight of 356.49 g/mol, XLogP of 5.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(3-methylsulfanylphenyl)-1-(2-phenylethynyl)-3,4-dihydroisochromene is sourced from PubChem (CID 132918514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).