bis[4-(1-ethoxyethoxy)phenyl]-phenylsulfanium

C26H31O4S+ — CID 18945784

IUPACbis[4-(1-ethoxyethoxy)phenyl]-phenylsulfanium
SMILESCCOC(C)Oc1ccc([S+](c2ccccc2)c2ccc(OC(C)OCC)cc2)cc1
InChIInChI=1S/C26H31O4S/c1-5-27-20(3)29-22-12-16-25(17-13-22)31(24-10-8-7-9-11-24)26-18-14-23(15-19-26)30-21(4)28-6-2/h7-21H,5-6H2,1-4H3/q+1
InChIKeyNMTSEMRAUIWTAX-UHFFFAOYSA-N
MW439.60 g/mol
LogP6.30
Rot. Bonds11

About bis[4-(1-ethoxyethoxy)phenyl]-phenylsulfanium

bis[4-(1-ethoxyethoxy)phenyl]-phenylsulfanium (PubChem CID 18945784) has the molecular formula C26H31O4S+ and a molecular weight of 439.60 g/mol. Its IUPAC name is bis[4-(1-ethoxyethoxy)phenyl]-phenylsulfanium.

Molecular Properties

Compound Namebis[4-(1-ethoxyethoxy)phenyl]-phenylsulfanium
PubChem CID18945784
Molecular FormulaC26H31O4S+
Molecular Weight439.60 g/mol
Exact Mass439.19
IUPAC Namebis[4-(1-ethoxyethoxy)phenyl]-phenylsulfanium
SMILESCCOC(C)Oc1ccc([S+](c2ccccc2)c2ccc(OC(C)OCC)cc2)cc1
InChIInChI=1S/C26H31O4S/c1-5-27-20(3)29-22-12-16-25(17-13-22)31(24-10-8-7-9-11-24)26-18-14-23(15-19-26)30-21(4)28-6-2/h7-21H,5-6H2,1-4H3/q+1
InChIKeyNMTSEMRAUIWTAX-UHFFFAOYSA-N
XLogP6.30
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.60
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tris[4-(1-phenoxyethoxy)phenyl]sulfanium
CID 139829592
1,4-bis(1-ethoxyethoxy)benzene
CID 10934047
sodium;bis[4-[4-(1-ethoxyethoxy)phenoxy]phenyl]-phenylsulfanium;bis(4-fluorophenyl)-phenylsulfanium;bis[4-(4-hydroxyphenoxy)phenyl]-phenylsulfanium;4-(1-ethoxyethoxy)phenol;hydride;trichloride;hydrochloride
CID 163750616
4-fluorobenzenesulfonate;tris[4-(1-ethoxyethoxy)phenyl]sulfanium
CID 18945711
ethane;1-ethoxyethoxybenzene;phenol;propane
CID 162122955
1,4-bis[bis[4-(1-ethoxyethoxy)phenyl]methyl]benzene
CID 90276539
4-(1-ethoxyethoxy)aniline
CID 139920192
diphenyl-[4-[1-[2-(4-phenylcyclohexyl)oxyethoxy]ethoxy]phenyl]sulfanium
CID 59503235
1-(1-ethoxyethoxy)-4-[4-(1-ethoxyethoxy)phenyl]tellanylbenzene
CID 140901390
1-[1,1-bis[4-(1-ethoxyethoxy)phenyl]ethyl]-4-(1-ethoxyethoxy)benzene
CID 22726285
2,8-bis[4-(1-ethoxyethoxy)phenoxy]-5-phenyldibenzothiophen-5-ium
CID 163489194
diphenyl-[4-(propan-2-yloxymethoxy)phenyl]sulfanium
CID 59584325

Frequently Asked Questions

What is the IUPAC name of bis[4-(1-ethoxyethoxy)phenyl]-phenylsulfanium?
The IUPAC name of bis[4-(1-ethoxyethoxy)phenyl]-phenylsulfanium (CID 18945784) is bis[4-(1-ethoxyethoxy)phenyl]-phenylsulfanium.
What is the SMILES notation for bis[4-(1-ethoxyethoxy)phenyl]-phenylsulfanium?
The canonical SMILES for bis[4-(1-ethoxyethoxy)phenyl]-phenylsulfanium is CCOC(C)Oc1ccc([S+](c2ccccc2)c2ccc(OC(C)OCC)cc2)cc1.
What is the InChIKey of bis[4-(1-ethoxyethoxy)phenyl]-phenylsulfanium?
The InChIKey is NMTSEMRAUIWTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31O4S/c1-5-27-20(3)29-22-12-16-25(17-13-22)31(24-10-8-7-9-11-24)26-18-14-23(15-19-26)30-21(4)28-6-2/h7-21H,5-6H2,1-4H3/q+1.
What are the key properties of bis[4-(1-ethoxyethoxy)phenyl]-phenylsulfanium?
bis[4-(1-ethoxyethoxy)phenyl]-phenylsulfanium has a molecular weight of 439.60 g/mol, XLogP of 6.30, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(1-ethoxyethoxy)phenyl]-phenylsulfanium is sourced from PubChem (CID 18945784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).