(1S,3R,4S)-4-(4-methoxyphenyl)-3-methyl-1-phenyl-3,4-dihydro-1H-isothiochromene

C23H22OS — CID 102382664

IUPAC(1S,3R,4S)-4-(4-methoxyphenyl)-3-methyl-1-phenyl-3,4-dihydro-1H-isothiochromene
SMILESCOc1ccc([C@H]2c3ccccc3[C@H](c3ccccc3)S[C@@H]2C)cc1
InChIInChI=1S/C23H22OS/c1-16-22(17-12-14-19(24-2)15-13-17)20-10-6-7-11-21(20)23(25-16)18-8-4-3-5-9-18/h3-16,22-23H,1-2H3/t16-,22+,23+/m1/s1
InChIKeyABZLLSFRZHWCSU-XARZLDAJSA-N
MW346.50 g/mol
LogP6.05
Rot. Bonds3

About (1S,3R,4S)-4-(4-methoxyphenyl)-3-methyl-1-phenyl-3,4-dihydro-1H-isothiochromene

(1S,3R,4S)-4-(4-methoxyphenyl)-3-methyl-1-phenyl-3,4-dihydro-1H-isothiochromene (PubChem CID 102382664) has the molecular formula C23H22OS and a molecular weight of 346.50 g/mol. Its IUPAC name is (1S,3R,4S)-4-(4-methoxyphenyl)-3-methyl-1-phenyl-3,4-dihydro-1H-isothiochromene.

Molecular Properties

Compound Name(1S,3R,4S)-4-(4-methoxyphenyl)-3-methyl-1-phenyl-3,4-dihydro-1H-isothiochromene
PubChem CID102382664
Molecular FormulaC23H22OS
Molecular Weight346.50 g/mol
Exact Mass346.14
IUPAC Name(1S,3R,4S)-4-(4-methoxyphenyl)-3-methyl-1-phenyl-3,4-dihydro-1H-isothiochromene
SMILESCOc1ccc([C@H]2c3ccccc3[C@H](c3ccccc3)S[C@@H]2C)cc1
InChIInChI=1S/C23H22OS/c1-16-22(17-12-14-19(24-2)15-13-17)20-10-6-7-11-21(20)23(25-16)18-8-4-3-5-9-18/h3-16,22-23H,1-2H3/t16-,22+,23+/m1/s1
InChIKeyABZLLSFRZHWCSU-XARZLDAJSA-N
XLogP6.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.50
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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(2R,3R,5S,6S)-2,6-bis(4-methoxyphenyl)-3,5-diphenylpiperidin-4-one
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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S)-4-(4-methoxyphenyl)-3-methyl-1-phenyl-3,4-dihydro-1H-isothiochromene?
The IUPAC name of (1S,3R,4S)-4-(4-methoxyphenyl)-3-methyl-1-phenyl-3,4-dihydro-1H-isothiochromene (CID 102382664) is (1S,3R,4S)-4-(4-methoxyphenyl)-3-methyl-1-phenyl-3,4-dihydro-1H-isothiochromene.
What is the SMILES notation for (1S,3R,4S)-4-(4-methoxyphenyl)-3-methyl-1-phenyl-3,4-dihydro-1H-isothiochromene?
The canonical SMILES for (1S,3R,4S)-4-(4-methoxyphenyl)-3-methyl-1-phenyl-3,4-dihydro-1H-isothiochromene is COc1ccc([C@H]2c3ccccc3[C@H](c3ccccc3)S[C@@H]2C)cc1.
What is the InChIKey of (1S,3R,4S)-4-(4-methoxyphenyl)-3-methyl-1-phenyl-3,4-dihydro-1H-isothiochromene?
The InChIKey is ABZLLSFRZHWCSU-XARZLDAJSA-N. The full InChI is InChI=1S/C23H22OS/c1-16-22(17-12-14-19(24-2)15-13-17)20-10-6-7-11-21(20)23(25-16)18-8-4-3-5-9-18/h3-16,22-23H,1-2H3/t16-,22+,23+/m1/s1.
What are the key properties of (1S,3R,4S)-4-(4-methoxyphenyl)-3-methyl-1-phenyl-3,4-dihydro-1H-isothiochromene?
(1S,3R,4S)-4-(4-methoxyphenyl)-3-methyl-1-phenyl-3,4-dihydro-1H-isothiochromene has a molecular weight of 346.50 g/mol, XLogP of 6.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S)-4-(4-methoxyphenyl)-3-methyl-1-phenyl-3,4-dihydro-1H-isothiochromene is sourced from PubChem (CID 102382664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).