(3S)-3-(4-chlorophenyl)-3-(2,5-dimethoxyphenyl)sulfanyl-1-(4-methylphenyl)propan-1-one

C24H23ClO3S — CID 27046711

IUPAC(3S)-3-(4-chlorophenyl)-3-(2,5-dimethoxyphenyl)sulfanyl-1-(4-methylphenyl)propan-1-one
SMILESCOc1ccc(OC)c(S[C@@H](CC(=O)c2ccc(C)cc2)c2ccc(Cl)cc2)c1
InChIInChI=1S/C24H23ClO3S/c1-16-4-6-17(7-5-16)21(26)15-23(18-8-10-19(25)11-9-18)29-24-14-20(27-2)12-13-22(24)28-3/h4-14,23H,15H2,1-3H3/t23-/m0/s1
InChIKeyDBRFQUYNYRHFMQ-QHCPKHFHSA-N
MW426.97 g/mol
LogP6.77
Rot. Bonds8

About (3S)-3-(4-chlorophenyl)-3-(2,5-dimethoxyphenyl)sulfanyl-1-(4-methylphenyl)propan-1-one

(3S)-3-(4-chlorophenyl)-3-(2,5-dimethoxyphenyl)sulfanyl-1-(4-methylphenyl)propan-1-one (PubChem CID 27046711) has the molecular formula C24H23ClO3S and a molecular weight of 426.97 g/mol. Its IUPAC name is (3S)-3-(4-chlorophenyl)-3-(2,5-dimethoxyphenyl)sulfanyl-1-(4-methylphenyl)propan-1-one.

Molecular Properties

Compound Name(3S)-3-(4-chlorophenyl)-3-(2,5-dimethoxyphenyl)sulfanyl-1-(4-methylphenyl)propan-1-one
PubChem CID27046711
Molecular FormulaC24H23ClO3S
Molecular Weight426.97 g/mol
Exact Mass426.11
IUPAC Name(3S)-3-(4-chlorophenyl)-3-(2,5-dimethoxyphenyl)sulfanyl-1-(4-methylphenyl)propan-1-one
SMILESCOc1ccc(OC)c(S[C@@H](CC(=O)c2ccc(C)cc2)c2ccc(Cl)cc2)c1
InChIInChI=1S/C24H23ClO3S/c1-16-4-6-17(7-5-16)21(26)15-23(18-8-10-19(25)11-9-18)29-24-14-20(27-2)12-13-22(24)28-3/h4-14,23H,15H2,1-3H3/t23-/m0/s1
InChIKeyDBRFQUYNYRHFMQ-QHCPKHFHSA-N
XLogP6.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.97
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S)-3-(4-chlorophenyl)-3-(2,5-dimethoxyphenyl)sulfanyl-1-(4-methylphenyl)propan-1-one with MolForge

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Related Compounds

(3R)-3-(4-chlorophenyl)-3-(2,5-dimethoxyphenyl)sulfanyl-1-phenylpropan-1-one
CID 40542764
(3R)-1-(4-bromophenyl)-3-(2,5-dimethoxyphenyl)sulfanyl-3-phenylpropan-1-one
CID 27013514
(3S)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)sulfanyl-1-phenylpropan-1-one
CID 27017702
1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-3-phenylpropan-1-one
CID 101439265
(3S)-3-(4-chlorophenyl)sulfanyl-3-(4-methoxyphenyl)-1-pyridin-4-ylpropan-1-one
CID 1183330
(3R)-3-(2-aminophenyl)sulfanyl-3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)propan-1-one
CID 1212518
3-(3,4-dimethoxyphenyl)sulfanyl-1-(4-methoxyphenyl)-3-phenylpropan-1-one
CID 43834980
1,3-bis(4-chlorophenyl)-5-(4-methylphenyl)pentane-1,5-dione
CID 66572947
(3S)-1-(3-chloro-4-methoxyphenyl)-3-(4-methoxyphenyl)butan-1-one
CID 58534870
(3R)-3-(2-aminophenyl)sulfanyl-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 6962251
1-(4-chlorophenyl)-5-(4-methoxyphenyl)-3-phenylpentane-1,5-dione
CID 57258892
1-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3-(3-methylanilino)propan-1-one
CID 132591655

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-chlorophenyl)-3-(2,5-dimethoxyphenyl)sulfanyl-1-(4-methylphenyl)propan-1-one?
The IUPAC name of (3S)-3-(4-chlorophenyl)-3-(2,5-dimethoxyphenyl)sulfanyl-1-(4-methylphenyl)propan-1-one (CID 27046711) is (3S)-3-(4-chlorophenyl)-3-(2,5-dimethoxyphenyl)sulfanyl-1-(4-methylphenyl)propan-1-one.
What is the SMILES notation for (3S)-3-(4-chlorophenyl)-3-(2,5-dimethoxyphenyl)sulfanyl-1-(4-methylphenyl)propan-1-one?
The canonical SMILES for (3S)-3-(4-chlorophenyl)-3-(2,5-dimethoxyphenyl)sulfanyl-1-(4-methylphenyl)propan-1-one is COc1ccc(OC)c(S[C@@H](CC(=O)c2ccc(C)cc2)c2ccc(Cl)cc2)c1.
What is the InChIKey of (3S)-3-(4-chlorophenyl)-3-(2,5-dimethoxyphenyl)sulfanyl-1-(4-methylphenyl)propan-1-one?
The InChIKey is DBRFQUYNYRHFMQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H23ClO3S/c1-16-4-6-17(7-5-16)21(26)15-23(18-8-10-19(25)11-9-18)29-24-14-20(27-2)12-13-22(24)28-3/h4-14,23H,15H2,1-3H3/t23-/m0/s1.
What are the key properties of (3S)-3-(4-chlorophenyl)-3-(2,5-dimethoxyphenyl)sulfanyl-1-(4-methylphenyl)propan-1-one?
(3S)-3-(4-chlorophenyl)-3-(2,5-dimethoxyphenyl)sulfanyl-1-(4-methylphenyl)propan-1-one has a molecular weight of 426.97 g/mol, XLogP of 6.77, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-chlorophenyl)-3-(2,5-dimethoxyphenyl)sulfanyl-1-(4-methylphenyl)propan-1-one is sourced from PubChem (CID 27046711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).