(3-benzyl-7-methyl-1-phenylsulfanyloct-7-enyl)sulfanylbenzene

C28H32S2 — CID 10972093

IUPAC(3-benzyl-7-methyl-1-phenylsulfanyloct-7-enyl)sulfanylbenzene
SMILESC=C(C)CCCC(Cc1ccccc1)CC(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C28H32S2/c1-23(2)13-12-16-25(21-24-14-6-3-7-15-24)22-28(29-26-17-8-4-9-18-26)30-27-19-10-5-11-20-27/h3-11,14-15,17-20,25,28H,1,12-13,16,21-22H2,2H3
InChIKeyHJZCTTQNGDVONI-UHFFFAOYSA-N
MW432.70 g/mol
LogP8.89
Rot. Bonds12

About (3-benzyl-7-methyl-1-phenylsulfanyloct-7-enyl)sulfanylbenzene

(3-benzyl-7-methyl-1-phenylsulfanyloct-7-enyl)sulfanylbenzene (PubChem CID 10972093) has the molecular formula C28H32S2 and a molecular weight of 432.70 g/mol. Its IUPAC name is (3-benzyl-7-methyl-1-phenylsulfanyloct-7-enyl)sulfanylbenzene.

Molecular Properties

Compound Name(3-benzyl-7-methyl-1-phenylsulfanyloct-7-enyl)sulfanylbenzene
PubChem CID10972093
Molecular FormulaC28H32S2
Molecular Weight432.70 g/mol
Exact Mass432.19
IUPAC Name(3-benzyl-7-methyl-1-phenylsulfanyloct-7-enyl)sulfanylbenzene
SMILESC=C(C)CCCC(Cc1ccccc1)CC(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C28H32S2/c1-23(2)13-12-16-25(21-24-14-6-3-7-15-24)22-28(29-26-17-8-4-9-18-26)30-27-19-10-5-11-20-27/h3-11,14-15,17-20,25,28H,1,12-13,16,21-22H2,2H3
InChIKeyHJZCTTQNGDVONI-UHFFFAOYSA-N
XLogP8.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.70
LogP ≤ 58.89
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
[2-(Benzenesulfonyl)-1-phenylethenyl]benzene
CID 822356
p-Bis((phenylthio)methyl)benzene
CID 611565
Alpha,alpha-dimethylbenzyl phenyl sulfide
CID 576894
4,4'-Bis(ethylthio)biphenyl
CID 4026825
1,1',1''-[(Ethylsulfanyl)methanetriyl]tribenzene
CID 238259
1-Methyl-2-tritylsulfanylbenzene
CID 408597
Butanal dibenzyl thioacetal
CID 71587383

Frequently Asked Questions

What is the IUPAC name of (3-benzyl-7-methyl-1-phenylsulfanyloct-7-enyl)sulfanylbenzene?
The IUPAC name of (3-benzyl-7-methyl-1-phenylsulfanyloct-7-enyl)sulfanylbenzene (CID 10972093) is (3-benzyl-7-methyl-1-phenylsulfanyloct-7-enyl)sulfanylbenzene.
What is the SMILES notation for (3-benzyl-7-methyl-1-phenylsulfanyloct-7-enyl)sulfanylbenzene?
The canonical SMILES for (3-benzyl-7-methyl-1-phenylsulfanyloct-7-enyl)sulfanylbenzene is C=C(C)CCCC(Cc1ccccc1)CC(Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of (3-benzyl-7-methyl-1-phenylsulfanyloct-7-enyl)sulfanylbenzene?
The InChIKey is HJZCTTQNGDVONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32S2/c1-23(2)13-12-16-25(21-24-14-6-3-7-15-24)22-28(29-26-17-8-4-9-18-26)30-27-19-10-5-11-20-27/h3-11,14-15,17-20,25,28H,1,12-13,16,21-22H2,2H3.
What are the key properties of (3-benzyl-7-methyl-1-phenylsulfanyloct-7-enyl)sulfanylbenzene?
(3-benzyl-7-methyl-1-phenylsulfanyloct-7-enyl)sulfanylbenzene has a molecular weight of 432.70 g/mol, XLogP of 8.89, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzyl-7-methyl-1-phenylsulfanyloct-7-enyl)sulfanylbenzene is sourced from PubChem (CID 10972093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).