[4-[2,2-bis(phenylsulfanyl)ethyl]-7-methyloct-7-enyl]benzene

C29H34S2 — CID 11026684

IUPAC[4-[2,2-bis(phenylsulfanyl)ethyl]-7-methyloct-7-enyl]benzene
SMILESC=C(C)CCC(CCCc1ccccc1)CC(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C29H34S2/c1-24(2)21-22-26(16-12-15-25-13-6-3-7-14-25)23-29(30-27-17-8-4-9-18-27)31-28-19-10-5-11-20-28/h3-11,13-14,17-20,26,29H,1,12,15-16,21-23H2,2H3
InChIKeyRUNNGEJDSMMXBK-UHFFFAOYSA-N
MW446.73 g/mol
LogP9.28
Rot. Bonds13

About [4-[2,2-bis(phenylsulfanyl)ethyl]-7-methyloct-7-enyl]benzene

[4-[2,2-bis(phenylsulfanyl)ethyl]-7-methyloct-7-enyl]benzene (PubChem CID 11026684) has the molecular formula C29H34S2 and a molecular weight of 446.73 g/mol. Its IUPAC name is [4-[2,2-bis(phenylsulfanyl)ethyl]-7-methyloct-7-enyl]benzene.

Molecular Properties

Compound Name[4-[2,2-bis(phenylsulfanyl)ethyl]-7-methyloct-7-enyl]benzene
PubChem CID11026684
Molecular FormulaC29H34S2
Molecular Weight446.73 g/mol
Exact Mass446.21
IUPAC Name[4-[2,2-bis(phenylsulfanyl)ethyl]-7-methyloct-7-enyl]benzene
SMILESC=C(C)CCC(CCCc1ccccc1)CC(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C29H34S2/c1-24(2)21-22-26(16-12-15-25-13-6-3-7-14-25)23-29(30-27-17-8-4-9-18-27)31-28-19-10-5-11-20-28/h3-11,13-14,17-20,26,29H,1,12,15-16,21-23H2,2H3
InChIKeyRUNNGEJDSMMXBK-UHFFFAOYSA-N
XLogP9.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.73
LogP ≤ 59.28
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'}

Analyze [4-[2,2-bis(phenylsulfanyl)ethyl]-7-methyloct-7-enyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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 [4-[2,2-bis(phenylsulfanyl)ethyl]-7-methyloct-7-enyl]benzene?
The IUPAC name of [4-[2,2-bis(phenylsulfanyl)ethyl]-7-methyloct-7-enyl]benzene (CID 11026684) is [4-[2,2-bis(phenylsulfanyl)ethyl]-7-methyloct-7-enyl]benzene.
What is the SMILES notation for [4-[2,2-bis(phenylsulfanyl)ethyl]-7-methyloct-7-enyl]benzene?
The canonical SMILES for [4-[2,2-bis(phenylsulfanyl)ethyl]-7-methyloct-7-enyl]benzene is C=C(C)CCC(CCCc1ccccc1)CC(Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of [4-[2,2-bis(phenylsulfanyl)ethyl]-7-methyloct-7-enyl]benzene?
The InChIKey is RUNNGEJDSMMXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34S2/c1-24(2)21-22-26(16-12-15-25-13-6-3-7-14-25)23-29(30-27-17-8-4-9-18-27)31-28-19-10-5-11-20-28/h3-11,13-14,17-20,26,29H,1,12,15-16,21-23H2,2H3.
What are the key properties of [4-[2,2-bis(phenylsulfanyl)ethyl]-7-methyloct-7-enyl]benzene?
[4-[2,2-bis(phenylsulfanyl)ethyl]-7-methyloct-7-enyl]benzene has a molecular weight of 446.73 g/mol, XLogP of 9.28, 13 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]-7-methyloct-7-enyl]benzene is sourced from PubChem (CID 11026684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).