[3-(2-benzylpent-4-enoxy)-1-phenylsulfanylpropyl]sulfanylbenzene

C27H30OS2 — CID 101053808

IUPAC[3-(2-benzylpent-4-enoxy)-1-phenylsulfanylpropyl]sulfanylbenzene
SMILESC=CCC(COCCC(Sc1ccccc1)Sc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H30OS2/c1-2-12-24(21-23-13-6-3-7-14-23)22-28-20-19-27(29-25-15-8-4-9-16-25)30-26-17-10-5-11-18-26/h2-11,13-18,24,27H,1,12,19-22H2
InChIKeyPSWNBPANHFMZCL-UHFFFAOYSA-N
MW434.67 g/mol
LogP7.74
Rot. Bonds13

About [3-(2-benzylpent-4-enoxy)-1-phenylsulfanylpropyl]sulfanylbenzene

[3-(2-benzylpent-4-enoxy)-1-phenylsulfanylpropyl]sulfanylbenzene (PubChem CID 101053808) has the molecular formula C27H30OS2 and a molecular weight of 434.67 g/mol. Its IUPAC name is [3-(2-benzylpent-4-enoxy)-1-phenylsulfanylpropyl]sulfanylbenzene.

Molecular Properties

Compound Name[3-(2-benzylpent-4-enoxy)-1-phenylsulfanylpropyl]sulfanylbenzene
PubChem CID101053808
Molecular FormulaC27H30OS2
Molecular Weight434.67 g/mol
Exact Mass434.17
IUPAC Name[3-(2-benzylpent-4-enoxy)-1-phenylsulfanylpropyl]sulfanylbenzene
SMILESC=CCC(COCCC(Sc1ccccc1)Sc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H30OS2/c1-2-12-24(21-23-13-6-3-7-14-23)22-28-20-19-27(29-25-15-8-4-9-16-25)30-26-17-10-5-11-18-26/h2-11,13-18,24,27H,1,12,19-22H2
InChIKeyPSWNBPANHFMZCL-UHFFFAOYSA-N
XLogP7.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.67
LogP ≤ 57.74
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'}, {'alert_name': 'isolated_alkene', '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
(Phenylthio)acetic acid, 3-phenylpropyl ester
CID 533055
2,2-Bis(phenylsulfanyl)ethyl-dimethyl-(1-phenylhex-5-en-3-yloxy)silane
CID 10719457
[4-[2,2-Bis(phenylsulfanyl)ethyl]-6-methylhept-6-enyl]benzene
CID 10961023
(3-Benzyl-7-methyl-1-phenylsulfanyloct-7-enyl)sulfanylbenzene
CID 10972093
(2S)-2-[(R)-phenyl(phenylsulfanyl)methyl]hexan-1-ol
CID 11012041
[4-[2,2-Bis(phenylsulfanyl)ethyl]-7-methyloct-7-enyl]benzene
CID 11026684
3,3-Bis(phenylsulfanyl)propylbenzene
CID 11078227
(2R)-2-[(S)-phenyl(phenylsulfanyl)methyl]hexan-1-ol
CID 11130384
4-[Bis(phenylsulfanyl)methoxy]butylbenzene
CID 11245986

Frequently Asked Questions

What is the IUPAC name of [3-(2-benzylpent-4-enoxy)-1-phenylsulfanylpropyl]sulfanylbenzene?
The IUPAC name of [3-(2-benzylpent-4-enoxy)-1-phenylsulfanylpropyl]sulfanylbenzene (CID 101053808) is [3-(2-benzylpent-4-enoxy)-1-phenylsulfanylpropyl]sulfanylbenzene.
What is the SMILES notation for [3-(2-benzylpent-4-enoxy)-1-phenylsulfanylpropyl]sulfanylbenzene?
The canonical SMILES for [3-(2-benzylpent-4-enoxy)-1-phenylsulfanylpropyl]sulfanylbenzene is C=CCC(COCCC(Sc1ccccc1)Sc1ccccc1)Cc1ccccc1.
What is the InChIKey of [3-(2-benzylpent-4-enoxy)-1-phenylsulfanylpropyl]sulfanylbenzene?
The InChIKey is PSWNBPANHFMZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30OS2/c1-2-12-24(21-23-13-6-3-7-14-23)22-28-20-19-27(29-25-15-8-4-9-16-25)30-26-17-10-5-11-18-26/h2-11,13-18,24,27H,1,12,19-22H2.
What are the key properties of [3-(2-benzylpent-4-enoxy)-1-phenylsulfanylpropyl]sulfanylbenzene?
[3-(2-benzylpent-4-enoxy)-1-phenylsulfanylpropyl]sulfanylbenzene has a molecular weight of 434.67 g/mol, XLogP of 7.74, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-benzylpent-4-enoxy)-1-phenylsulfanylpropyl]sulfanylbenzene is sourced from PubChem (CID 101053808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).