1,3,5-trimethoxy-2,4-bis(phenylsulfanyl)benzene

C21H20O3S2 — CID 138976814

IUPAC1,3,5-trimethoxy-2,4-bis(phenylsulfanyl)benzene
SMILESCOc1cc(OC)c(Sc2ccccc2)c(OC)c1Sc1ccccc1
InChIInChI=1S/C21H20O3S2/c1-22-17-14-18(23-2)21(26-16-12-8-5-9-13-16)19(24-3)20(17)25-15-10-6-4-7-11-15/h4-14H,1-3H3
InChIKeyXEMXGGLNPSWKDM-UHFFFAOYSA-N
MW384.52 g/mol
LogP6.01
Rot. Bonds7

About 1,3,5-trimethoxy-2,4-bis(phenylsulfanyl)benzene

1,3,5-trimethoxy-2,4-bis(phenylsulfanyl)benzene (PubChem CID 138976814) has the molecular formula C21H20O3S2 and a molecular weight of 384.52 g/mol. Its IUPAC name is 1,3,5-trimethoxy-2,4-bis(phenylsulfanyl)benzene.

Molecular Properties

Compound Name1,3,5-trimethoxy-2,4-bis(phenylsulfanyl)benzene
PubChem CID138976814
Molecular FormulaC21H20O3S2
Molecular Weight384.52 g/mol
Exact Mass384.09
IUPAC Name1,3,5-trimethoxy-2,4-bis(phenylsulfanyl)benzene
SMILESCOc1cc(OC)c(Sc2ccccc2)c(OC)c1Sc1ccccc1
InChIInChI=1S/C21H20O3S2/c1-22-17-14-18(23-2)21(26-16-12-8-5-9-13-16)19(24-3)20(17)25-15-10-6-4-7-11-15/h4-14H,1-3H3
InChIKeyXEMXGGLNPSWKDM-UHFFFAOYSA-N
XLogP6.01
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.52
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3,5-dimethoxy-2-phenylsulfanylphenol
CID 11471007
1,5-dimethoxy-2-methyl-4-phenylsulfanylbenzene
CID 10515507
methoxymethane;phenylsulfanylbenzene
CID 175087336
2-(2-hydroxy-5-methoxy-4-phenylsulfanylphenyl)-4-methoxy-5-phenylsulfanylphenol
CID 102103900
1,3-dimethoxy-5-phenylsulfanylbenzene
CID 122365183
3,6-difluoro-4-methoxy-5-phenylsulfanylbenzene-1,2-dicarbonitrile
CID 139615522
6,7-dimethoxy-4-phenylsulfanylquinazoline
CID 141248835
3-methoxy-4-phenylsulfanylcinnoline
CID 15889677
2-(3-chlorophenyl)sulfanyl-1,3-dimethoxybenzene
CID 132568881
ethyl 7,8-dimethoxy-6-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 12789223
4-phenylsulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-amine
CID 24989920
(1S)-1-(2-methoxy-6-phenylsulfanylphenyl)ethanamine
CID 113389113

Frequently Asked Questions

What is the IUPAC name of 1,3,5-trimethoxy-2,4-bis(phenylsulfanyl)benzene?
The IUPAC name of 1,3,5-trimethoxy-2,4-bis(phenylsulfanyl)benzene (CID 138976814) is 1,3,5-trimethoxy-2,4-bis(phenylsulfanyl)benzene.
What is the SMILES notation for 1,3,5-trimethoxy-2,4-bis(phenylsulfanyl)benzene?
The canonical SMILES for 1,3,5-trimethoxy-2,4-bis(phenylsulfanyl)benzene is COc1cc(OC)c(Sc2ccccc2)c(OC)c1Sc1ccccc1.
What is the InChIKey of 1,3,5-trimethoxy-2,4-bis(phenylsulfanyl)benzene?
The InChIKey is XEMXGGLNPSWKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O3S2/c1-22-17-14-18(23-2)21(26-16-12-8-5-9-13-16)19(24-3)20(17)25-15-10-6-4-7-11-15/h4-14H,1-3H3.
What are the key properties of 1,3,5-trimethoxy-2,4-bis(phenylsulfanyl)benzene?
1,3,5-trimethoxy-2,4-bis(phenylsulfanyl)benzene has a molecular weight of 384.52 g/mol, XLogP of 6.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trimethoxy-2,4-bis(phenylsulfanyl)benzene is sourced from PubChem (CID 138976814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).