4-[2,2-bis(phenylsulfanyl)ethyl]hept-6-enylbenzene

C27H30S2 — CID 12032770

IUPAC4-[2,2-bis(phenylsulfanyl)ethyl]hept-6-enylbenzene
SMILESC=CCC(CCCc1ccccc1)CC(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C27H30S2/c1-2-13-24(17-12-16-23-14-6-3-7-15-23)22-27(28-25-18-8-4-9-19-25)29-26-20-10-5-11-21-26/h2-11,14-15,18-21,24,27H,1,12-13,16-17,22H2
InChIKeyZUVBYMHUABTACR-UHFFFAOYSA-N
MW418.67 g/mol
LogP8.50
Rot. Bonds12

About 4-[2,2-bis(phenylsulfanyl)ethyl]hept-6-enylbenzene

4-[2,2-bis(phenylsulfanyl)ethyl]hept-6-enylbenzene (PubChem CID 12032770) has the molecular formula C27H30S2 and a molecular weight of 418.67 g/mol. Its IUPAC name is 4-[2,2-bis(phenylsulfanyl)ethyl]hept-6-enylbenzene.

Molecular Properties

Compound Name4-[2,2-bis(phenylsulfanyl)ethyl]hept-6-enylbenzene
PubChem CID12032770
Molecular FormulaC27H30S2
Molecular Weight418.67 g/mol
Exact Mass418.18
IUPAC Name4-[2,2-bis(phenylsulfanyl)ethyl]hept-6-enylbenzene
SMILESC=CCC(CCCc1ccccc1)CC(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C27H30S2/c1-2-13-24(17-12-16-23-14-6-3-7-15-23)22-27(28-25-18-8-4-9-19-25)29-26-20-10-5-11-21-26/h2-11,14-15,18-21,24,27H,1,12-13,16-17,22H2
InChIKeyZUVBYMHUABTACR-UHFFFAOYSA-N
XLogP8.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.67
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

Benzyl phenyl sulfide
CID 13255
2,2-Diphenyl-1,3-dithiane
CID 364841
Phenethyl phenyl sulfide
CID 139634
Phenyl 3-phenylpropyl sulphide
CID 141544
Alpha,alpha-bis(phenylthio)toluene
CID 608010
Phenyl styryl sulfide
CID 611297
Sulfide, benzyl trityl
CID 245019
[2-(Benzenesulfonyl)-1-phenylethenyl]benzene
CID 822356
p-Bis((phenylthio)methyl)benzene
CID 611565
2,2-Diphenyl-1,3-dithiolane
CID 22771
Alpha,alpha-dimethylbenzyl phenyl sulfide
CID 576894
4,4'-Bis(ethylthio)biphenyl
CID 4026825

Frequently Asked Questions

What is the IUPAC name of 4-[2,2-bis(phenylsulfanyl)ethyl]hept-6-enylbenzene?
The IUPAC name of 4-[2,2-bis(phenylsulfanyl)ethyl]hept-6-enylbenzene (CID 12032770) is 4-[2,2-bis(phenylsulfanyl)ethyl]hept-6-enylbenzene.
What is the SMILES notation for 4-[2,2-bis(phenylsulfanyl)ethyl]hept-6-enylbenzene?
The canonical SMILES for 4-[2,2-bis(phenylsulfanyl)ethyl]hept-6-enylbenzene is C=CCC(CCCc1ccccc1)CC(Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of 4-[2,2-bis(phenylsulfanyl)ethyl]hept-6-enylbenzene?
The InChIKey is ZUVBYMHUABTACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30S2/c1-2-13-24(17-12-16-23-14-6-3-7-15-23)22-27(28-25-18-8-4-9-19-25)29-26-20-10-5-11-21-26/h2-11,14-15,18-21,24,27H,1,12-13,16-17,22H2.
What are the key properties of 4-[2,2-bis(phenylsulfanyl)ethyl]hept-6-enylbenzene?
4-[2,2-bis(phenylsulfanyl)ethyl]hept-6-enylbenzene has a molecular weight of 418.67 g/mol, XLogP of 8.50, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-bis(phenylsulfanyl)ethyl]hept-6-enylbenzene is sourced from PubChem (CID 12032770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).