(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1,2-bis(4-methylphenyl)ethanone

C24H22O3S — CID 2115674

IUPAC(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1,2-bis(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)[C@@H](Sc2ccc3c(c2)OCCO3)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H22O3S/c1-16-3-7-18(8-4-16)23(25)24(19-9-5-17(2)6-10-19)28-20-11-12-21-22(15-20)27-14-13-26-21/h3-12,15,24H,13-14H2,1-2H3/t24-/m0/s1
InChIKeyKSEDOPFQCJREFL-DEOSSOPVSA-N
MW390.50 g/mol
LogP5.79
Rot. Bonds5

About (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1,2-bis(4-methylphenyl)ethanone

(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1,2-bis(4-methylphenyl)ethanone (PubChem CID 2115674) has the molecular formula C24H22O3S and a molecular weight of 390.50 g/mol. Its IUPAC name is (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1,2-bis(4-methylphenyl)ethanone.

Molecular Properties

Compound Name(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1,2-bis(4-methylphenyl)ethanone
PubChem CID2115674
Molecular FormulaC24H22O3S
Molecular Weight390.50 g/mol
Exact Mass390.13
IUPAC Name(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1,2-bis(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)[C@@H](Sc2ccc3c(c2)OCCO3)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H22O3S/c1-16-3-7-18(8-4-16)23(25)24(19-9-5-17(2)6-10-19)28-20-11-12-21-22(15-20)27-14-13-26-21/h3-12,15,24H,13-14H2,1-2H3/t24-/m0/s1
InChIKeyKSEDOPFQCJREFL-DEOSSOPVSA-N
XLogP5.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.50
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1,2-bis(4-methylphenyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-phenylacetamide
CID 52527137
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-fluorophenyl)-2-phenylacetamide
CID 3413322
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylbenzamide
CID 18198331
(2R)-1-(3-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propan-1-one
CID 2496961
S-(2,3-dihydro-1,4-benzodioxin-6-yl) ethanethioate
CID 117034091
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoic acid
CID 16775944
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 892697
6-[chloro-(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 61086135
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(4-methylphenyl)benzene-1,4-dicarboxamide
CID 109049446
2,3-dihydro-1,4-benzodioxin-6-yl-(4-ethylsulfanylphenyl)methanone
CID 106848083
N-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 167929542
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)sulfonylethanone
CID 2738487

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1,2-bis(4-methylphenyl)ethanone?
The IUPAC name of (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1,2-bis(4-methylphenyl)ethanone (CID 2115674) is (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1,2-bis(4-methylphenyl)ethanone.
What is the SMILES notation for (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1,2-bis(4-methylphenyl)ethanone?
The canonical SMILES for (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1,2-bis(4-methylphenyl)ethanone is Cc1ccc(C(=O)[C@@H](Sc2ccc3c(c2)OCCO3)c2ccc(C)cc2)cc1.
What is the InChIKey of (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1,2-bis(4-methylphenyl)ethanone?
The InChIKey is KSEDOPFQCJREFL-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H22O3S/c1-16-3-7-18(8-4-16)23(25)24(19-9-5-17(2)6-10-19)28-20-11-12-21-22(15-20)27-14-13-26-21/h3-12,15,24H,13-14H2,1-2H3/t24-/m0/s1.
What are the key properties of (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1,2-bis(4-methylphenyl)ethanone?
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1,2-bis(4-methylphenyl)ethanone has a molecular weight of 390.50 g/mol, XLogP of 5.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1,2-bis(4-methylphenyl)ethanone is sourced from PubChem (CID 2115674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).