4-[bis(phenylsulfanyl)methoxy]butylbenzene

C23H24OS2 — CID 11245986

IUPAC4-[bis(phenylsulfanyl)methoxy]butylbenzene
SMILESc1ccc(CCCCOC(Sc2ccccc2)Sc2ccccc2)cc1
InChIInChI=1S/C23H24OS2/c1-4-12-20(13-5-1)14-10-11-19-24-23(25-21-15-6-2-7-16-21)26-22-17-8-3-9-18-22/h1-9,12-13,15-18,23H,10-11,14,19H2
InChIKeyRBVMTUQUGUCJRB-UHFFFAOYSA-N
MW380.58 g/mol
LogP6.89
Rot. Bonds10

About 4-[bis(phenylsulfanyl)methoxy]butylbenzene

4-[bis(phenylsulfanyl)methoxy]butylbenzene (PubChem CID 11245986) has the molecular formula C23H24OS2 and a molecular weight of 380.58 g/mol. Its IUPAC name is 4-[bis(phenylsulfanyl)methoxy]butylbenzene.

Molecular Properties

Compound Name4-[bis(phenylsulfanyl)methoxy]butylbenzene
PubChem CID11245986
Molecular FormulaC23H24OS2
Molecular Weight380.58 g/mol
Exact Mass380.13
IUPAC Name4-[bis(phenylsulfanyl)methoxy]butylbenzene
SMILESc1ccc(CCCCOC(Sc2ccccc2)Sc2ccccc2)cc1
InChIInChI=1S/C23H24OS2/c1-4-12-20(13-5-1)14-10-11-19-24-23(25-21-15-6-2-7-16-21)26-22-17-8-3-9-18-22/h1-9,12-13,15-18,23H,10-11,14,19H2
InChIKeyRBVMTUQUGUCJRB-UHFFFAOYSA-N
XLogP6.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.58
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Phenyl-4-(phenylsulfanyl)butan-1-ol
CID 283796
3-Bis(phenylthio)ethyl-benzene
CID 12435209
5-Phenylsulfanyl-1-oxaspiro[5.5]undecane
CID 15456622
3,3-Bis(phenylsulfanyl)propylbenzene
CID 11078227
3-[3,3-Bis(phenylsulfanyl)propoxy]propylbenzene
CID 11452225
Bis(phenylsulfanyl)methoxymethylbenzene
CID 12099384
(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
[(Z)-2-methoxy-3-phenylprop-1-enyl]sulfanylbenzene
CID 134933070
[5-[Bis(phenylsulfanyl)methoxy]-3-methylidenepentyl]benzene
CID 135005834
[[(Z)-octadec-9-enoxy]-phenylsulfanylmethyl]sulfanylbenzene
CID 135005972

Frequently Asked Questions

What is the IUPAC name of 4-[bis(phenylsulfanyl)methoxy]butylbenzene?
The IUPAC name of 4-[bis(phenylsulfanyl)methoxy]butylbenzene (CID 11245986) is 4-[bis(phenylsulfanyl)methoxy]butylbenzene.
What is the SMILES notation for 4-[bis(phenylsulfanyl)methoxy]butylbenzene?
The canonical SMILES for 4-[bis(phenylsulfanyl)methoxy]butylbenzene is c1ccc(CCCCOC(Sc2ccccc2)Sc2ccccc2)cc1.
What is the InChIKey of 4-[bis(phenylsulfanyl)methoxy]butylbenzene?
The InChIKey is RBVMTUQUGUCJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24OS2/c1-4-12-20(13-5-1)14-10-11-19-24-23(25-21-15-6-2-7-16-21)26-22-17-8-3-9-18-22/h1-9,12-13,15-18,23H,10-11,14,19H2.
What are the key properties of 4-[bis(phenylsulfanyl)methoxy]butylbenzene?
4-[bis(phenylsulfanyl)methoxy]butylbenzene has a molecular weight of 380.58 g/mol, XLogP of 6.89, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(phenylsulfanyl)methoxy]butylbenzene is sourced from PubChem (CID 11245986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).