2-bromo-4-isothiocyanato-1,3,5-trimethylbenzene

C10H10BrNS — CID 178083351

IUPAC2-bromo-4-isothiocyanato-1,3,5-trimethylbenzene
SMILESCc1cc(C)c(N=C=S)c(C)c1Br
InChIInChI=1S/C10H10BrNS/c1-6-4-7(2)10(12-5-13)8(3)9(6)11/h4H,1-3H3
InChIKeyIDWJHKWMRCKUFF-UHFFFAOYSA-N
MW256.17 g/mol
LogP4.11
Rot. Bonds1

About 2-bromo-4-isothiocyanato-1,3,5-trimethylbenzene

2-bromo-4-isothiocyanato-1,3,5-trimethylbenzene (PubChem CID 178083351) has the molecular formula C10H10BrNS and a molecular weight of 256.17 g/mol. Its IUPAC name is 2-bromo-4-isothiocyanato-1,3,5-trimethylbenzene.

Molecular Properties

Compound Name2-bromo-4-isothiocyanato-1,3,5-trimethylbenzene
PubChem CID178083351
Molecular FormulaC10H10BrNS
Molecular Weight256.17 g/mol
Exact Mass254.97
IUPAC Name2-bromo-4-isothiocyanato-1,3,5-trimethylbenzene
SMILESCc1cc(C)c(N=C=S)c(C)c1Br
InChIInChI=1S/C10H10BrNS/c1-6-4-7(2)10(12-5-13)8(3)9(6)11/h4H,1-3H3
InChIKeyIDWJHKWMRCKUFF-UHFFFAOYSA-N
XLogP4.11
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.17
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-isothiocyanato-1,3,5-trimethylbenzene?
The IUPAC name of 2-bromo-4-isothiocyanato-1,3,5-trimethylbenzene (CID 178083351) is 2-bromo-4-isothiocyanato-1,3,5-trimethylbenzene.
What is the SMILES notation for 2-bromo-4-isothiocyanato-1,3,5-trimethylbenzene?
The canonical SMILES for 2-bromo-4-isothiocyanato-1,3,5-trimethylbenzene is Cc1cc(C)c(N=C=S)c(C)c1Br.
What is the InChIKey of 2-bromo-4-isothiocyanato-1,3,5-trimethylbenzene?
The InChIKey is IDWJHKWMRCKUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNS/c1-6-4-7(2)10(12-5-13)8(3)9(6)11/h4H,1-3H3.
What are the key properties of 2-bromo-4-isothiocyanato-1,3,5-trimethylbenzene?
2-bromo-4-isothiocyanato-1,3,5-trimethylbenzene has a molecular weight of 256.17 g/mol, XLogP of 4.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-isothiocyanato-1,3,5-trimethylbenzene is sourced from PubChem (CID 178083351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).