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

C15H17NS4 — CID 134908433

IUPAC4,6-dimethyl-3,7-bis(methylsulfanyl)-8-phenyl-1λ4,2-dithia-8-azabicyclo[3.3.0]octa-1(5),3,6-triene
SMILESCSC1=C(C)C2=S(S1)N(c1ccccc1)C(SC)=C2C
InChIInChI=1S/C15H17NS4/c1-10-13-11(2)15(18-4)19-20(13)16(14(10)17-3)12-8-6-5-7-9-12/h5-9H,1-4H3
InChIKeyKHQYWYDDXUUJIF-UHFFFAOYSA-N
MW339.58 g/mol
LogP5.71
Rot. Bonds3

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

4,6-dimethyl-3,7-bis(methylsulfanyl)-8-phenyl-1λ4,2-dithia-8-azabicyclo[3.3.0]octa-1(5),3,6-triene (PubChem CID 134908433) has the molecular formula C15H17NS4 and a molecular weight of 339.58 g/mol. Its IUPAC name is 4,6-dimethyl-3,7-bis(methylsulfanyl)-8-phenyl-1λ4,2-dithia-8-azabicyclo[3.3.0]octa-1(5),3,6-triene.

Molecular Properties

Compound Name4,6-dimethyl-3,7-bis(methylsulfanyl)-8-phenyl-1λ4,2-dithia-8-azabicyclo[3.3.0]octa-1(5),3,6-triene
PubChem CID134908433
Molecular FormulaC15H17NS4
Molecular Weight339.58 g/mol
Exact Mass339.02
IUPAC Name4,6-dimethyl-3,7-bis(methylsulfanyl)-8-phenyl-1λ4,2-dithia-8-azabicyclo[3.3.0]octa-1(5),3,6-triene
SMILESCSC1=C(C)C2=S(S1)N(c1ccccc1)C(SC)=C2C
InChIInChI=1S/C15H17NS4/c1-10-13-11(2)15(18-4)19-20(13)16(14(10)17-3)12-8-6-5-7-9-12/h5-9H,1-4H3
InChIKeyKHQYWYDDXUUJIF-UHFFFAOYSA-N
XLogP5.71
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.58
LogP ≤ 55.71
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

4-methyl-3-phenyl-1,3-thiazole-2(3H)-thione
CID 240712
N-tert-butylsulfanyl-N-methylaniline
CID 85930666
[tert-Butyl(phenyl)amino](dimethyl)sulfanium chloride
CID 21424867
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
N-methylformanilide dimethyl mercaptal
CID 129802363
carbanide;(3Z)-3-[(2Z)-2-cyclopenta-2,4-dien-1-ylideneethylidene]-5-methylsulfanyl-1-phenylpyrazol-2-ide;iron(3+)
CID 134851739
6-Methyl-3,7-bis(methylsulfanyl)-4,8-diphenyl-1lambda4,2-dithia-8-azabicyclo[3.3.0]octa-1(5),3,6-triene
CID 134908764
6-Phenyl-5-sulfanylidene-[1,3]dithiolo[4,5-d][1,3]thiazol-2-one
CID 139192174
4,5-Dimethyl-3-phenyl-1,3-thiazole-2-thione
CID 15401860
hex-1-enyl N-methyl-N-phenylcarbamodithioate
CID 53969808
N-tert-butyl-N-(trimethyl-lambda4-sulfanyl)aniline
CID 123354097

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-3,7-bis(methylsulfanyl)-8-phenyl-1λ4,2-dithia-8-azabicyclo[3.3.0]octa-1(5),3,6-triene?
The IUPAC name of 4,6-dimethyl-3,7-bis(methylsulfanyl)-8-phenyl-1λ4,2-dithia-8-azabicyclo[3.3.0]octa-1(5),3,6-triene (CID 134908433) is 4,6-dimethyl-3,7-bis(methylsulfanyl)-8-phenyl-1λ4,2-dithia-8-azabicyclo[3.3.0]octa-1(5),3,6-triene.
What is the SMILES notation for 4,6-dimethyl-3,7-bis(methylsulfanyl)-8-phenyl-1λ4,2-dithia-8-azabicyclo[3.3.0]octa-1(5),3,6-triene?
The canonical SMILES for 4,6-dimethyl-3,7-bis(methylsulfanyl)-8-phenyl-1λ4,2-dithia-8-azabicyclo[3.3.0]octa-1(5),3,6-triene is CSC1=C(C)C2=S(S1)N(c1ccccc1)C(SC)=C2C.
What is the InChIKey of 4,6-dimethyl-3,7-bis(methylsulfanyl)-8-phenyl-1λ4,2-dithia-8-azabicyclo[3.3.0]octa-1(5),3,6-triene?
The InChIKey is KHQYWYDDXUUJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NS4/c1-10-13-11(2)15(18-4)19-20(13)16(14(10)17-3)12-8-6-5-7-9-12/h5-9H,1-4H3.
What are the key properties of 4,6-dimethyl-3,7-bis(methylsulfanyl)-8-phenyl-1λ4,2-dithia-8-azabicyclo[3.3.0]octa-1(5),3,6-triene?
4,6-dimethyl-3,7-bis(methylsulfanyl)-8-phenyl-1λ4,2-dithia-8-azabicyclo[3.3.0]octa-1(5),3,6-triene has a molecular weight of 339.58 g/mol, XLogP of 5.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-3,7-bis(methylsulfanyl)-8-phenyl-1λ4,2-dithia-8-azabicyclo[3.3.0]octa-1(5),3,6-triene is sourced from PubChem (CID 134908433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).