6-methyl-3,7-bis(methylsulfanyl)-4,8-diphenyl-1λ4,2-dithia-8-azabicyclo[3.3.0]octa-1(5),3,6-triene

C20H19NS4 — CID 134908764

IUPAC6-methyl-3,7-bis(methylsulfanyl)-4,8-diphenyl-1λ4,2-dithia-8-azabicyclo[3.3.0]octa-1(5),3,6-triene
SMILESCSC1=C(c2ccccc2)C2=S(S1)N(c1ccccc1)C(SC)=C2C
InChIInChI=1S/C20H19NS4/c1-14-18-17(15-10-6-4-7-11-15)20(23-3)24-25(18)21(19(14)22-2)16-12-8-5-9-13-16/h4-13H,1-3H3
InChIKeyVEUUVRWKWPGNGL-UHFFFAOYSA-N
MW401.65 g/mol
LogP6.85
Rot. Bonds4

About 6-methyl-3,7-bis(methylsulfanyl)-4,8-diphenyl-1λ4,2-dithia-8-azabicyclo[3.3.0]octa-1(5),3,6-triene

6-methyl-3,7-bis(methylsulfanyl)-4,8-diphenyl-1λ4,2-dithia-8-azabicyclo[3.3.0]octa-1(5),3,6-triene (PubChem CID 134908764) has the molecular formula C20H19NS4 and a molecular weight of 401.65 g/mol. Its IUPAC name is 6-methyl-3,7-bis(methylsulfanyl)-4,8-diphenyl-1λ4,2-dithia-8-azabicyclo[3.3.0]octa-1(5),3,6-triene.

Molecular Properties

Compound Name6-methyl-3,7-bis(methylsulfanyl)-4,8-diphenyl-1λ4,2-dithia-8-azabicyclo[3.3.0]octa-1(5),3,6-triene
PubChem CID134908764
Molecular FormulaC20H19NS4
Molecular Weight401.65 g/mol
Exact Mass401.04
IUPAC Name6-methyl-3,7-bis(methylsulfanyl)-4,8-diphenyl-1λ4,2-dithia-8-azabicyclo[3.3.0]octa-1(5),3,6-triene
SMILESCSC1=C(c2ccccc2)C2=S(S1)N(c1ccccc1)C(SC)=C2C
InChIInChI=1S/C20H19NS4/c1-14-18-17(15-10-6-4-7-11-15)20(23-3)24-25(18)21(19(14)22-2)16-12-8-5-9-13-16/h4-13H,1-3H3
InChIKeyVEUUVRWKWPGNGL-UHFFFAOYSA-N
XLogP6.85
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.65
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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4-[[4-(dimethylamino)phenyl]-(1,3,5-trithian-2-ylidene)methyl]-N,N-dimethylaniline
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2,6-Bis(methylsulfanyl)-5-phenyl-3,4lambda4-dithia-5-azatricyclo[5.3.1.04,11]undeca-1,4(11),6-triene
CID 12312014
2,6-Bis(methylsulfanyl)-5-phenyl-3,4lambda4-dithia-5-azatricyclo[5.4.1.04,12]dodeca-1,4(12),6-triene
CID 12312015
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4-[(E)-2-[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-dithiol-4-yl]ethenyl]-N,N-dimethylaniline
CID 100923474
6-Benzyl-5-phenylthieno[2,3-c]-pyrroline
CID 134693405
(E)-3-anilino-1-phenyl-3-propan-2-ylsulfanylprop-2-ene-1-thione
CID 134875902
(E)-3-(4-methylanilino)-1-phenyl-3-propan-2-ylsulfanylprop-2-ene-1-thione
CID 134875903
4,6-Dimethyl-3,7-bis(methylsulfanyl)-8-phenyl-1lambda4,2-dithia-8-azabicyclo[3.3.0]octa-1(5),3,6-triene
CID 134908433

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3,7-bis(methylsulfanyl)-4,8-diphenyl-1λ4,2-dithia-8-azabicyclo[3.3.0]octa-1(5),3,6-triene?
The IUPAC name of 6-methyl-3,7-bis(methylsulfanyl)-4,8-diphenyl-1λ4,2-dithia-8-azabicyclo[3.3.0]octa-1(5),3,6-triene (CID 134908764) is 6-methyl-3,7-bis(methylsulfanyl)-4,8-diphenyl-1λ4,2-dithia-8-azabicyclo[3.3.0]octa-1(5),3,6-triene.
What is the SMILES notation for 6-methyl-3,7-bis(methylsulfanyl)-4,8-diphenyl-1λ4,2-dithia-8-azabicyclo[3.3.0]octa-1(5),3,6-triene?
The canonical SMILES for 6-methyl-3,7-bis(methylsulfanyl)-4,8-diphenyl-1λ4,2-dithia-8-azabicyclo[3.3.0]octa-1(5),3,6-triene is CSC1=C(c2ccccc2)C2=S(S1)N(c1ccccc1)C(SC)=C2C.
What is the InChIKey of 6-methyl-3,7-bis(methylsulfanyl)-4,8-diphenyl-1λ4,2-dithia-8-azabicyclo[3.3.0]octa-1(5),3,6-triene?
The InChIKey is VEUUVRWKWPGNGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NS4/c1-14-18-17(15-10-6-4-7-11-15)20(23-3)24-25(18)21(19(14)22-2)16-12-8-5-9-13-16/h4-13H,1-3H3.
What are the key properties of 6-methyl-3,7-bis(methylsulfanyl)-4,8-diphenyl-1λ4,2-dithia-8-azabicyclo[3.3.0]octa-1(5),3,6-triene?
6-methyl-3,7-bis(methylsulfanyl)-4,8-diphenyl-1λ4,2-dithia-8-azabicyclo[3.3.0]octa-1(5),3,6-triene has a molecular weight of 401.65 g/mol, XLogP of 6.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3,7-bis(methylsulfanyl)-4,8-diphenyl-1λ4,2-dithia-8-azabicyclo[3.3.0]octa-1(5),3,6-triene is sourced from PubChem (CID 134908764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).