(2,3,5,6-tetramethyl-4-thiocyanatophenyl) thiocyanate

C12H12N2S2 — CID 118068063

IUPAC(2,3,5,6-tetramethyl-4-thiocyanatophenyl) thiocyanate
SMILESCc1c(C)c(SC#N)c(C)c(C)c1SC#N
InChIInChI=1S/C12H12N2S2/c1-7-8(2)12(16-6-14)10(4)9(3)11(7)15-5-13/h1-4H3
InChIKeyICMIZZJFPORGKQ-UHFFFAOYSA-N
MW248.38 g/mol
LogP4.07
Rot. Bonds2

About (2,3,5,6-tetramethyl-4-thiocyanatophenyl) thiocyanate

(2,3,5,6-tetramethyl-4-thiocyanatophenyl) thiocyanate (PubChem CID 118068063) has the molecular formula C12H12N2S2 and a molecular weight of 248.38 g/mol. Its IUPAC name is (2,3,5,6-tetramethyl-4-thiocyanatophenyl) thiocyanate.

Molecular Properties

Compound Name(2,3,5,6-tetramethyl-4-thiocyanatophenyl) thiocyanate
PubChem CID118068063
Molecular FormulaC12H12N2S2
Molecular Weight248.38 g/mol
Exact Mass248.04
IUPAC Name(2,3,5,6-tetramethyl-4-thiocyanatophenyl) thiocyanate
SMILESCc1c(C)c(SC#N)c(C)c(C)c1SC#N
InChIInChI=1S/C12H12N2S2/c1-7-8(2)12(16-6-14)10(4)9(3)11(7)15-5-13/h1-4H3
InChIKeyICMIZZJFPORGKQ-UHFFFAOYSA-N
XLogP4.07
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.38
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

1,2,4,5-Tetramethyl-3,6-bis(trifluoromethylsulfanyl)benzene
CID 118068053
2,3,5,6-Tetramethylphenyl thiocyanate
CID 10702892
[2,4,6-Trimethyl-3,5-bis(thiocyanatomethyl)phenyl]methyl thiocyanate
CID 12480688
1,2,3,4,5-Pentamethyl-6-methylsulfanylbenzene
CID 2776823
1,4-Benzenedithiol, 2,3,5,6-tetramethyl-
CID 10867305
1,4-Bis(butylsulfanyl)-2,3,5,6-tetramethylbenzene
CID 11141445
(2,3,4,5,6-Pentamethylphenyl) ethanedithioate
CID 21335187
1,2,3,4-Tetramethyl-5,6-bis(methylsulfanyl)benzene
CID 23529674
2,3,5-Trimethyl-4-methylsulfanylbenzenethiol
CID 53849630
(2,3,4,5,6-Pentamethylphenyl) thiocyanate
CID 54171975
Dimethyl-(2,3,4,5,6-pentamethylphenyl)sulfanium
CID 57935445
1-Ethyl-2,3,5,6-tetramethyl-4-methylsulfanylbenzene
CID 91302776

Frequently Asked Questions

What is the IUPAC name of (2,3,5,6-tetramethyl-4-thiocyanatophenyl) thiocyanate?
The IUPAC name of (2,3,5,6-tetramethyl-4-thiocyanatophenyl) thiocyanate (CID 118068063) is (2,3,5,6-tetramethyl-4-thiocyanatophenyl) thiocyanate.
What is the SMILES notation for (2,3,5,6-tetramethyl-4-thiocyanatophenyl) thiocyanate?
The canonical SMILES for (2,3,5,6-tetramethyl-4-thiocyanatophenyl) thiocyanate is Cc1c(C)c(SC#N)c(C)c(C)c1SC#N.
What is the InChIKey of (2,3,5,6-tetramethyl-4-thiocyanatophenyl) thiocyanate?
The InChIKey is ICMIZZJFPORGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2S2/c1-7-8(2)12(16-6-14)10(4)9(3)11(7)15-5-13/h1-4H3.
What are the key properties of (2,3,5,6-tetramethyl-4-thiocyanatophenyl) thiocyanate?
(2,3,5,6-tetramethyl-4-thiocyanatophenyl) thiocyanate has a molecular weight of 248.38 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,5,6-tetramethyl-4-thiocyanatophenyl) thiocyanate is sourced from PubChem (CID 118068063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).