4-[bis(phenylsulfanyl)methyl]-2-methoxy-1-phenylmethoxybenzene

C27H24O2S2 — CID 10670971

IUPAC4-[bis(phenylsulfanyl)methyl]-2-methoxy-1-phenylmethoxybenzene
SMILESCOc1cc(C(Sc2ccccc2)Sc2ccccc2)ccc1OCc1ccccc1
InChIInChI=1S/C27H24O2S2/c1-28-26-19-22(17-18-25(26)29-20-21-11-5-2-6-12-21)27(30-23-13-7-3-8-14-23)31-24-15-9-4-10-16-24/h2-19,27H,20H2,1H3
InChIKeyVMNNJZCZYGWKDZ-UHFFFAOYSA-N
MW444.62 g/mol
LogP7.86
Rot. Bonds9

About 4-[bis(phenylsulfanyl)methyl]-2-methoxy-1-phenylmethoxybenzene

4-[bis(phenylsulfanyl)methyl]-2-methoxy-1-phenylmethoxybenzene (PubChem CID 10670971) has the molecular formula C27H24O2S2 and a molecular weight of 444.62 g/mol. Its IUPAC name is 4-[bis(phenylsulfanyl)methyl]-2-methoxy-1-phenylmethoxybenzene.

Molecular Properties

Compound Name4-[bis(phenylsulfanyl)methyl]-2-methoxy-1-phenylmethoxybenzene
PubChem CID10670971
Molecular FormulaC27H24O2S2
Molecular Weight444.62 g/mol
Exact Mass444.12
IUPAC Name4-[bis(phenylsulfanyl)methyl]-2-methoxy-1-phenylmethoxybenzene
SMILESCOc1cc(C(Sc2ccccc2)Sc2ccccc2)ccc1OCc1ccccc1
InChIInChI=1S/C27H24O2S2/c1-28-26-19-22(17-18-25(26)29-20-21-11-5-2-6-12-21)27(30-23-13-7-3-8-14-23)31-24-15-9-4-10-16-24/h2-19,27H,20H2,1H3
InChIKeyVMNNJZCZYGWKDZ-UHFFFAOYSA-N
XLogP7.86
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.62
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-(Bis(phenylthio)methyl)-1,3-benzodioxole
CID 237752
1,2-Dimethoxy-4-[phenyl(phenylsulfanyl)methyl]benzene
CID 3697241
1,2-dibenzyloxy-4-[(E)-2-[[(E)-2-(3,4-dibenzyloxyphenyl)vinyl]sulfonylmethylsulfonyl]vinyl]benzene
CID 16077319
1,2-Bis-benzyloxy-4-styryl-benzene
CID 10475630
2-(3-Benzyloxy-4-methoxy-phenyl)-(1,3)dithiane
CID 3684854
2-(4-Benzyloxy-3-methoxy-phenyl)-(1,3)dithiane
CID 5079566
4-(Bis(benzylthio)methyl)-2-methoxyphenol
CID 377592
4-Methoxy-14-phenylsulfanyl-2,11-dioxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-10-one
CID 388339
1,2-Bis-benzyloxy-4-[2-(4-benzyloxy-phenyl)-vinyl]-benzene
CID 10323644
1,2-Bis-benzyloxy-4-[2-(3-benzyloxy-phenyl)-vinyl]-benzene
CID 10436007
4-(2-Dodecylsulfanylethyl)-1,2-bis[(4-methoxyphenyl)methoxy]benzene
CID 134136039
4-(2-Dodecylsulfanylethyl)-1,2-bis(phenylmethoxy)benzene
CID 134152980

Frequently Asked Questions

What is the IUPAC name of 4-[bis(phenylsulfanyl)methyl]-2-methoxy-1-phenylmethoxybenzene?
The IUPAC name of 4-[bis(phenylsulfanyl)methyl]-2-methoxy-1-phenylmethoxybenzene (CID 10670971) is 4-[bis(phenylsulfanyl)methyl]-2-methoxy-1-phenylmethoxybenzene.
What is the SMILES notation for 4-[bis(phenylsulfanyl)methyl]-2-methoxy-1-phenylmethoxybenzene?
The canonical SMILES for 4-[bis(phenylsulfanyl)methyl]-2-methoxy-1-phenylmethoxybenzene is COc1cc(C(Sc2ccccc2)Sc2ccccc2)ccc1OCc1ccccc1.
What is the InChIKey of 4-[bis(phenylsulfanyl)methyl]-2-methoxy-1-phenylmethoxybenzene?
The InChIKey is VMNNJZCZYGWKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24O2S2/c1-28-26-19-22(17-18-25(26)29-20-21-11-5-2-6-12-21)27(30-23-13-7-3-8-14-23)31-24-15-9-4-10-16-24/h2-19,27H,20H2,1H3.
What are the key properties of 4-[bis(phenylsulfanyl)methyl]-2-methoxy-1-phenylmethoxybenzene?
4-[bis(phenylsulfanyl)methyl]-2-methoxy-1-phenylmethoxybenzene has a molecular weight of 444.62 g/mol, XLogP of 7.86, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(phenylsulfanyl)methyl]-2-methoxy-1-phenylmethoxybenzene is sourced from PubChem (CID 10670971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).