1-phenyl-2-(2,3,4,5-tetramethylphenyl)ethane-1,2-dithione

C18H18S2 — CID 18994072

IUPAC1-phenyl-2-(2,3,4,5-tetramethylphenyl)ethane-1,2-dithione
SMILESCc1cc(C(=S)C(=S)c2ccccc2)c(C)c(C)c1C
InChIInChI=1S/C18H18S2/c1-11-10-16(14(4)13(3)12(11)2)18(20)17(19)15-8-6-5-7-9-15/h5-10H,1-4H3
InChIKeyXPMJPQSOXKDENB-UHFFFAOYSA-N
MW298.48 g/mol
LogP5.06
Rot. Bonds3

About 1-phenyl-2-(2,3,4,5-tetramethylphenyl)ethane-1,2-dithione

1-phenyl-2-(2,3,4,5-tetramethylphenyl)ethane-1,2-dithione (PubChem CID 18994072) has the molecular formula C18H18S2 and a molecular weight of 298.48 g/mol. Its IUPAC name is 1-phenyl-2-(2,3,4,5-tetramethylphenyl)ethane-1,2-dithione.

Molecular Properties

Compound Name1-phenyl-2-(2,3,4,5-tetramethylphenyl)ethane-1,2-dithione
PubChem CID18994072
Molecular FormulaC18H18S2
Molecular Weight298.48 g/mol
Exact Mass298.08
IUPAC Name1-phenyl-2-(2,3,4,5-tetramethylphenyl)ethane-1,2-dithione
SMILESCc1cc(C(=S)C(=S)c2ccccc2)c(C)c(C)c1C
InChIInChI=1S/C18H18S2/c1-11-10-16(14(4)13(3)12(11)2)18(20)17(19)15-8-6-5-7-9-15/h5-10H,1-4H3
InChIKeyXPMJPQSOXKDENB-UHFFFAOYSA-N
XLogP5.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.48
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1,2,3,4-tetramethyl-5-(1-phenylethenyl)benzene
CID 4285324
diphenylmethanone;2-hydroxy-2-phenyl-1-(2,3,4,5-tetramethylphenyl)ethanone
CID 175015307
4,6-bis(2,3,4,5-tetramethylbenzoyl)benzene-1,3-dicarboxylic acid
CID 23586555
(4-aminophenyl)-(2,3,4,5-tetramethylphenyl)methanone
CID 88611707
1-(2,3,4,5-tetramethylphenyl)butane-1-thione
CID 167152155
phenyl-(2,3,5-trimethyl-4-nitrophenyl)methanone
CID 157134053
1-[4-(dimethylamino)phenyl]-2-phenylethane-1,2-dithione
CID 14817511
sodium 2,3,4,5-tetramethylbenzoate
CID 139724708
bromobenzene;1,2,3,4,5-pentamethylbenzene;technetium;chloride
CID 139171217
3-benzoyl-2,4,6-trimethylbenzoic acid
CID 90027498
hydrazine;1,2,3,4-tetramethyl-5-phenylbenzene
CID 174461689
2-(dimethylamino)-1-phenylprop-2-ene-1-thione
CID 88692044

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-(2,3,4,5-tetramethylphenyl)ethane-1,2-dithione?
The IUPAC name of 1-phenyl-2-(2,3,4,5-tetramethylphenyl)ethane-1,2-dithione (CID 18994072) is 1-phenyl-2-(2,3,4,5-tetramethylphenyl)ethane-1,2-dithione.
What is the SMILES notation for 1-phenyl-2-(2,3,4,5-tetramethylphenyl)ethane-1,2-dithione?
The canonical SMILES for 1-phenyl-2-(2,3,4,5-tetramethylphenyl)ethane-1,2-dithione is Cc1cc(C(=S)C(=S)c2ccccc2)c(C)c(C)c1C.
What is the InChIKey of 1-phenyl-2-(2,3,4,5-tetramethylphenyl)ethane-1,2-dithione?
The InChIKey is XPMJPQSOXKDENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18S2/c1-11-10-16(14(4)13(3)12(11)2)18(20)17(19)15-8-6-5-7-9-15/h5-10H,1-4H3.
What are the key properties of 1-phenyl-2-(2,3,4,5-tetramethylphenyl)ethane-1,2-dithione?
1-phenyl-2-(2,3,4,5-tetramethylphenyl)ethane-1,2-dithione has a molecular weight of 298.48 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-(2,3,4,5-tetramethylphenyl)ethane-1,2-dithione is sourced from PubChem (CID 18994072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).