1,3-ditert-butyl-5-isothiocyanatobenzene

C15H21NS — CID 10514663

IUPAC1,3-ditert-butyl-5-isothiocyanatobenzene
SMILESCC(C)(C)c1cc(N=C=S)cc(C(C)(C)C)c1
InChIInChI=1S/C15H21NS/c1-14(2,3)11-7-12(15(4,5)6)9-13(8-11)16-10-17/h7-9H,1-6H3
InChIKeyMYDKVLLDYRCVCA-UHFFFAOYSA-N
MW247.41 g/mol
LogP5.02
Rot. Bonds1

About 1,3-ditert-butyl-5-isothiocyanatobenzene

1,3-ditert-butyl-5-isothiocyanatobenzene (PubChem CID 10514663) has the molecular formula C15H21NS and a molecular weight of 247.41 g/mol. Its IUPAC name is 1,3-ditert-butyl-5-isothiocyanatobenzene.

Molecular Properties

Compound Name1,3-ditert-butyl-5-isothiocyanatobenzene
PubChem CID10514663
Molecular FormulaC15H21NS
Molecular Weight247.41 g/mol
Exact Mass247.14
IUPAC Name1,3-ditert-butyl-5-isothiocyanatobenzene
SMILESCC(C)(C)c1cc(N=C=S)cc(C(C)(C)C)c1
InChIInChI=1S/C15H21NS/c1-14(2,3)11-7-12(15(4,5)6)9-13(8-11)16-10-17/h7-9H,1-6H3
InChIKeyMYDKVLLDYRCVCA-UHFFFAOYSA-N
XLogP5.02
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500247.41
LogP ≤ 55.02
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 1,3-ditert-butyl-5-isothiocyanatobenzene?
The IUPAC name of 1,3-ditert-butyl-5-isothiocyanatobenzene (CID 10514663) is 1,3-ditert-butyl-5-isothiocyanatobenzene.
What is the SMILES notation for 1,3-ditert-butyl-5-isothiocyanatobenzene?
The canonical SMILES for 1,3-ditert-butyl-5-isothiocyanatobenzene is CC(C)(C)c1cc(N=C=S)cc(C(C)(C)C)c1.
What is the InChIKey of 1,3-ditert-butyl-5-isothiocyanatobenzene?
The InChIKey is MYDKVLLDYRCVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NS/c1-14(2,3)11-7-12(15(4,5)6)9-13(8-11)16-10-17/h7-9H,1-6H3.
What are the key properties of 1,3-ditert-butyl-5-isothiocyanatobenzene?
1,3-ditert-butyl-5-isothiocyanatobenzene has a molecular weight of 247.41 g/mol, XLogP of 5.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butyl-5-isothiocyanatobenzene is sourced from PubChem (CID 10514663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).