2,4-bis(2-benzylsulfanyl-4-methoxyphenyl)pentan-3-one

C33H34O3S2 — CID 174863541

IUPAC2,4-bis(2-benzylsulfanyl-4-methoxyphenyl)pentan-3-one
SMILESCOc1ccc(C(C)C(=O)C(C)c2ccc(OC)cc2SCc2ccccc2)c(SCc2ccccc2)c1
InChIInChI=1S/C33H34O3S2/c1-23(29-17-15-27(35-3)19-31(29)37-21-25-11-7-5-8-12-25)33(34)24(2)30-18-16-28(36-4)20-32(30)38-22-26-13-9-6-10-14-26/h5-20,23-24H,21-22H2,1-4H3
InChIKeyHDFPHQYYVOMUFI-UHFFFAOYSA-N
MW542.77 g/mol
LogP8.76
Rot. Bonds12

About 2,4-bis(2-benzylsulfanyl-4-methoxyphenyl)pentan-3-one

2,4-bis(2-benzylsulfanyl-4-methoxyphenyl)pentan-3-one (PubChem CID 174863541) has the molecular formula C33H34O3S2 and a molecular weight of 542.77 g/mol. Its IUPAC name is 2,4-bis(2-benzylsulfanyl-4-methoxyphenyl)pentan-3-one.

Molecular Properties

Compound Name2,4-bis(2-benzylsulfanyl-4-methoxyphenyl)pentan-3-one
PubChem CID174863541
Molecular FormulaC33H34O3S2
Molecular Weight542.77 g/mol
Exact Mass542.19
IUPAC Name2,4-bis(2-benzylsulfanyl-4-methoxyphenyl)pentan-3-one
SMILESCOc1ccc(C(C)C(=O)C(C)c2ccc(OC)cc2SCc2ccccc2)c(SCc2ccccc2)c1
InChIInChI=1S/C33H34O3S2/c1-23(29-17-15-27(35-3)19-31(29)37-21-25-11-7-5-8-12-25)33(34)24(2)30-18-16-28(36-4)20-32(30)38-22-26-13-9-6-10-14-26/h5-20,23-24H,21-22H2,1-4H3
InChIKeyHDFPHQYYVOMUFI-UHFFFAOYSA-N
XLogP8.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.77
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2,4-bis(2-benzylsulfanyl-4-methoxyphenyl)pentan-3-one 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

(2S)-N-(2-benzylsulfanylethyl)-2-(6-methoxynaphthalen-2-yl)propanamide
CID 9470322
2,4-bis(2-hydroxy-4-methoxyphenyl)pentan-3-one
CID 151498938
(2S)-2-benzylsulfanyl-N-[(1R)-1-(4-methoxyphenyl)ethyl]propanamide
CID 93488322
2-benzylsulfanyl-4-(4-methoxyphenoxy)-1-nitrobenzene
CID 155676069
(2S)-N-(2-benzylsulfanylethyl)-2-(4-methoxyphenoxy)propanamide
CID 42115635
N-benzyl-2-(4-methoxyphenyl)propanamide
CID 102432443
1-(2,4-dimethoxyphenyl)-2-phenylsulfanylethanol
CID 65141920
(2R)-2-benzylsulfanyl-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide
CID 94015865
3-[(2-amino-5-methoxyphenyl)sulfanylmethyl]benzohydrazide
CID 79515162
(2R)-3-(3-methoxyphenyl)-2-methylpropanoic acid
CID 42327175
(2R)-3-benzylsulfanyl-1-(4-methoxyphenyl)-2-methylpropan-1-one
CID 66559484
4-methoxy-2-[(4-propan-2-ylphenyl)methylsulfanyl]aniline
CID 79519175

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(2-benzylsulfanyl-4-methoxyphenyl)pentan-3-one?
The IUPAC name of 2,4-bis(2-benzylsulfanyl-4-methoxyphenyl)pentan-3-one (CID 174863541) is 2,4-bis(2-benzylsulfanyl-4-methoxyphenyl)pentan-3-one.
What is the SMILES notation for 2,4-bis(2-benzylsulfanyl-4-methoxyphenyl)pentan-3-one?
The canonical SMILES for 2,4-bis(2-benzylsulfanyl-4-methoxyphenyl)pentan-3-one is COc1ccc(C(C)C(=O)C(C)c2ccc(OC)cc2SCc2ccccc2)c(SCc2ccccc2)c1.
What is the InChIKey of 2,4-bis(2-benzylsulfanyl-4-methoxyphenyl)pentan-3-one?
The InChIKey is HDFPHQYYVOMUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34O3S2/c1-23(29-17-15-27(35-3)19-31(29)37-21-25-11-7-5-8-12-25)33(34)24(2)30-18-16-28(36-4)20-32(30)38-22-26-13-9-6-10-14-26/h5-20,23-24H,21-22H2,1-4H3.
What are the key properties of 2,4-bis(2-benzylsulfanyl-4-methoxyphenyl)pentan-3-one?
2,4-bis(2-benzylsulfanyl-4-methoxyphenyl)pentan-3-one has a molecular weight of 542.77 g/mol, XLogP of 8.76, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(2-benzylsulfanyl-4-methoxyphenyl)pentan-3-one is sourced from PubChem (CID 174863541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).