[5-[bis(phenylsulfanyl)methoxy]-3-methylidenepentyl]benzene

C25H26OS2 — CID 135005834

IUPAC[5-[bis(phenylsulfanyl)methoxy]-3-methylidenepentyl]benzene
SMILESC=C(CCOC(Sc1ccccc1)Sc1ccccc1)CCc1ccccc1
InChIInChI=1S/C25H26OS2/c1-21(17-18-22-11-5-2-6-12-22)19-20-26-25(27-23-13-7-3-8-14-23)28-24-15-9-4-10-16-24/h2-16,25H,1,17-20H2
InChIKeyVTDOWNAUFWLESJ-UHFFFAOYSA-N
MW406.62 g/mol
LogP7.45
Rot. Bonds11

About [5-[bis(phenylsulfanyl)methoxy]-3-methylidenepentyl]benzene

[5-[bis(phenylsulfanyl)methoxy]-3-methylidenepentyl]benzene (PubChem CID 135005834) has the molecular formula C25H26OS2 and a molecular weight of 406.62 g/mol. Its IUPAC name is [5-[bis(phenylsulfanyl)methoxy]-3-methylidenepentyl]benzene.

Molecular Properties

Compound Name[5-[bis(phenylsulfanyl)methoxy]-3-methylidenepentyl]benzene
PubChem CID135005834
Molecular FormulaC25H26OS2
Molecular Weight406.62 g/mol
Exact Mass406.14
IUPAC Name[5-[bis(phenylsulfanyl)methoxy]-3-methylidenepentyl]benzene
SMILESC=C(CCOC(Sc1ccccc1)Sc1ccccc1)CCc1ccccc1
InChIInChI=1S/C25H26OS2/c1-21(17-18-22-11-5-2-6-12-22)19-20-26-25(27-23-13-7-3-8-14-23)28-24-15-9-4-10-16-24/h2-16,25H,1,17-20H2
InChIKeyVTDOWNAUFWLESJ-UHFFFAOYSA-N
XLogP7.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.62
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

O-ethyl 1,3,3-triphenylpropa-1,2-dienylsulfanylmethanethioate
CID 14340504
2,2-Bis(phenylsulfanyl)ethyl-dimethyl-(1-phenylhex-5-en-3-yloxy)silane
CID 10719457
1-[(S)-phenyl(phenylsulfanyl)methyl]cyclohexan-1-ol
CID 10957502
4-[Bis(phenylsulfanyl)methoxy]butylbenzene
CID 11245986
3-[3,3-Bis(phenylsulfanyl)propoxy]propylbenzene
CID 11452225
(4S)-2,2-dibenzyl-4-phenyl-1,3-oxathiolane
CID 12072397
Bis(phenylsulfanyl)methoxymethylbenzene
CID 12099384
1-Phenyl-1,1-bis(phenylsulfanyl)nonan-2-ol
CID 15270964
(2-Benzyl-4-methoxy-1-phenylsulfanylbutyl)sulfanylbenzene
CID 86034056
[3-(2-Benzylpent-4-enoxy)-1-phenylsulfanylpropyl]sulfanylbenzene
CID 101053808
[(E)-3-methoxy-1,2-diphenylprop-1-enyl]sulfanylbenzene
CID 101457722
2-Benzyl-1-phenyl-3-phenylsulfanylbutan-2-ol
CID 134880645

Frequently Asked Questions

What is the IUPAC name of [5-[bis(phenylsulfanyl)methoxy]-3-methylidenepentyl]benzene?
The IUPAC name of [5-[bis(phenylsulfanyl)methoxy]-3-methylidenepentyl]benzene (CID 135005834) is [5-[bis(phenylsulfanyl)methoxy]-3-methylidenepentyl]benzene.
What is the SMILES notation for [5-[bis(phenylsulfanyl)methoxy]-3-methylidenepentyl]benzene?
The canonical SMILES for [5-[bis(phenylsulfanyl)methoxy]-3-methylidenepentyl]benzene is C=C(CCOC(Sc1ccccc1)Sc1ccccc1)CCc1ccccc1.
What is the InChIKey of [5-[bis(phenylsulfanyl)methoxy]-3-methylidenepentyl]benzene?
The InChIKey is VTDOWNAUFWLESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26OS2/c1-21(17-18-22-11-5-2-6-12-22)19-20-26-25(27-23-13-7-3-8-14-23)28-24-15-9-4-10-16-24/h2-16,25H,1,17-20H2.
What are the key properties of [5-[bis(phenylsulfanyl)methoxy]-3-methylidenepentyl]benzene?
[5-[bis(phenylsulfanyl)methoxy]-3-methylidenepentyl]benzene has a molecular weight of 406.62 g/mol, XLogP of 7.45, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[bis(phenylsulfanyl)methoxy]-3-methylidenepentyl]benzene is sourced from PubChem (CID 135005834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).