3-[3,3-bis(phenylsulfanyl)propoxy]propylbenzene

C24H26OS2 — CID 11452225

IUPAC3-[3,3-bis(phenylsulfanyl)propoxy]propylbenzene
SMILESc1ccc(CCCOCCC(Sc2ccccc2)Sc2ccccc2)cc1
InChIInChI=1S/C24H26OS2/c1-4-11-21(12-5-1)13-10-19-25-20-18-24(26-22-14-6-2-7-15-22)27-23-16-8-3-9-17-23/h1-9,11-12,14-17,24H,10,13,18-20H2
InChIKeyLUOMYLAJNYFLEI-UHFFFAOYSA-N
MW394.61 g/mol
LogP6.94
Rot. Bonds11

About 3-[3,3-bis(phenylsulfanyl)propoxy]propylbenzene

3-[3,3-bis(phenylsulfanyl)propoxy]propylbenzene (PubChem CID 11452225) has the molecular formula C24H26OS2 and a molecular weight of 394.61 g/mol. Its IUPAC name is 3-[3,3-bis(phenylsulfanyl)propoxy]propylbenzene.

Molecular Properties

Compound Name3-[3,3-bis(phenylsulfanyl)propoxy]propylbenzene
PubChem CID11452225
Molecular FormulaC24H26OS2
Molecular Weight394.61 g/mol
Exact Mass394.14
IUPAC Name3-[3,3-bis(phenylsulfanyl)propoxy]propylbenzene
SMILESc1ccc(CCCOCCC(Sc2ccccc2)Sc2ccccc2)cc1
InChIInChI=1S/C24H26OS2/c1-4-11-21(12-5-1)13-10-19-25-20-18-24(26-22-14-6-2-7-15-22)27-23-16-8-3-9-17-23/h1-9,11-12,14-17,24H,10,13,18-20H2
InChIKeyLUOMYLAJNYFLEI-UHFFFAOYSA-N
XLogP6.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.61
LogP ≤ 56.94
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

8-(8-phenyloctoxy)octylbenzene
CID 56628536
(1S)-2-[10-(2-phenylethoxy)decoxy]-1-phenylsulfanylethanamine
CID 155416064
2-[2-[2-[2-(3-phenylpropoxy)ethoxy]ethoxy]ethoxy]ethanamine
CID 138496429
(5-methoxy-1-phenylsulfanylpentyl)sulfanylbenzene
CID 102321869
3-decoxypropylbenzene
CID 150065328
2-(3-fluoropropoxy)ethylbenzene
CID 177433926
4-(3-phenylpropoxy)-2-(propan-2-ylamino)butanoic acid
CID 63035140
methyl 2-(cyclopropylamino)-4-(3-phenylpropoxy)butanoate
CID 63034786
(2R)-1-(3-phenylpropoxy)propan-2-amine
CID 15118942
3-[2-(cyclopropylmethoxy)ethoxy]propylbenzene
CID 54112131
ethyl 2-(2-phenylethyl)-5,5-bis(phenylsulfanyl)pentanoate
CID 15501159
1-(3-phenylpropoxy)pentan-2-ol
CID 62042803

Frequently Asked Questions

What is the IUPAC name of 3-[3,3-bis(phenylsulfanyl)propoxy]propylbenzene?
The IUPAC name of 3-[3,3-bis(phenylsulfanyl)propoxy]propylbenzene (CID 11452225) is 3-[3,3-bis(phenylsulfanyl)propoxy]propylbenzene.
What is the SMILES notation for 3-[3,3-bis(phenylsulfanyl)propoxy]propylbenzene?
The canonical SMILES for 3-[3,3-bis(phenylsulfanyl)propoxy]propylbenzene is c1ccc(CCCOCCC(Sc2ccccc2)Sc2ccccc2)cc1.
What is the InChIKey of 3-[3,3-bis(phenylsulfanyl)propoxy]propylbenzene?
The InChIKey is LUOMYLAJNYFLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26OS2/c1-4-11-21(12-5-1)13-10-19-25-20-18-24(26-22-14-6-2-7-15-22)27-23-16-8-3-9-17-23/h1-9,11-12,14-17,24H,10,13,18-20H2.
What are the key properties of 3-[3,3-bis(phenylsulfanyl)propoxy]propylbenzene?
3-[3,3-bis(phenylsulfanyl)propoxy]propylbenzene has a molecular weight of 394.61 g/mol, XLogP of 6.94, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,3-bis(phenylsulfanyl)propoxy]propylbenzene is sourced from PubChem (CID 11452225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).