3-[(3-ethenylphenyl)methyl]-7-[(3-methylphenyl)methyl]-1,5,3,7-dithiadiazocane

C21H26N2S2 — CID 145346175

IUPAC3-[(3-ethenylphenyl)methyl]-7-[(3-methylphenyl)methyl]-1,5,3,7-dithiadiazocane
SMILESC=Cc1cccc(CN2CSCN(Cc3cccc(C)c3)CSC2)c1
InChIInChI=1S/C21H26N2S2/c1-3-19-7-5-9-21(11-19)13-23-16-24-14-22(15-25-17-23)12-20-8-4-6-18(2)10-20/h3-11H,1,12-17H2,2H3
InChIKeySAKWKRCDVSWFKI-UHFFFAOYSA-N
MW370.59 g/mol
LogP5.25
Rot. Bonds5

About 3-[(3-ethenylphenyl)methyl]-7-[(3-methylphenyl)methyl]-1,5,3,7-dithiadiazocane

3-[(3-ethenylphenyl)methyl]-7-[(3-methylphenyl)methyl]-1,5,3,7-dithiadiazocane (PubChem CID 145346175) has the molecular formula C21H26N2S2 and a molecular weight of 370.59 g/mol. Its IUPAC name is 3-[(3-ethenylphenyl)methyl]-7-[(3-methylphenyl)methyl]-1,5,3,7-dithiadiazocane.

Molecular Properties

Compound Name3-[(3-ethenylphenyl)methyl]-7-[(3-methylphenyl)methyl]-1,5,3,7-dithiadiazocane
PubChem CID145346175
Molecular FormulaC21H26N2S2
Molecular Weight370.59 g/mol
Exact Mass370.15
IUPAC Name3-[(3-ethenylphenyl)methyl]-7-[(3-methylphenyl)methyl]-1,5,3,7-dithiadiazocane
SMILESC=Cc1cccc(CN2CSCN(Cc3cccc(C)c3)CSC2)c1
InChIInChI=1S/C21H26N2S2/c1-3-19-7-5-9-21(11-19)13-23-16-24-14-22(15-25-17-23)12-20-8-4-6-18(2)10-20/h3-11H,1,12-17H2,2H3
InChIKeySAKWKRCDVSWFKI-UHFFFAOYSA-N
XLogP5.25
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.59
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-ethenyl-3-methylbenzene
CID 7529
1-[(3-methylphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 1376911
(3-ethenylphenyl)methylphosphanium chloride
CID 159346927
3-[(3-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexane
CID 171523193
1-ethenyl-3-methylbenzene;sulfur dioxide
CID 157220077
1-[(3-methylphenyl)methyl]piperazine;dihydrochloride
CID 3014358
2,2,6,6-tetramethyl-4-[(3-methylphenyl)methyl]-1,4,2,6-oxazadisilinane
CID 5146878
3-ethyl-5-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2,4-thiadiazole
CID 133328698
1-ethenyl-3-methylbenzene;prop-1-enylbenzene
CID 162018200
CID 163577333
CID 163577333
1-[(3-methylphenyl)methyl]-4-(2-methylpropyl)piperazine
CID 45366485
2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanol
CID 2842776

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethenylphenyl)methyl]-7-[(3-methylphenyl)methyl]-1,5,3,7-dithiadiazocane?
The IUPAC name of 3-[(3-ethenylphenyl)methyl]-7-[(3-methylphenyl)methyl]-1,5,3,7-dithiadiazocane (CID 145346175) is 3-[(3-ethenylphenyl)methyl]-7-[(3-methylphenyl)methyl]-1,5,3,7-dithiadiazocane.
What is the SMILES notation for 3-[(3-ethenylphenyl)methyl]-7-[(3-methylphenyl)methyl]-1,5,3,7-dithiadiazocane?
The canonical SMILES for 3-[(3-ethenylphenyl)methyl]-7-[(3-methylphenyl)methyl]-1,5,3,7-dithiadiazocane is C=Cc1cccc(CN2CSCN(Cc3cccc(C)c3)CSC2)c1.
What is the InChIKey of 3-[(3-ethenylphenyl)methyl]-7-[(3-methylphenyl)methyl]-1,5,3,7-dithiadiazocane?
The InChIKey is SAKWKRCDVSWFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2S2/c1-3-19-7-5-9-21(11-19)13-23-16-24-14-22(15-25-17-23)12-20-8-4-6-18(2)10-20/h3-11H,1,12-17H2,2H3.
What are the key properties of 3-[(3-ethenylphenyl)methyl]-7-[(3-methylphenyl)methyl]-1,5,3,7-dithiadiazocane?
3-[(3-ethenylphenyl)methyl]-7-[(3-methylphenyl)methyl]-1,5,3,7-dithiadiazocane has a molecular weight of 370.59 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethenylphenyl)methyl]-7-[(3-methylphenyl)methyl]-1,5,3,7-dithiadiazocane is sourced from PubChem (CID 145346175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).