2-bromo-6-propan-2-ylsulfanylbenzonitrile

C10H10BrNS — CID 114884205

IUPAC2-bromo-6-propan-2-ylsulfanylbenzonitrile
SMILESCC(C)Sc1cccc(Br)c1C#N
InChIInChI=1S/C10H10BrNS/c1-7(2)13-10-5-3-4-9(11)8(10)6-12/h3-5,7H,1-2H3
InChIKeyVCWVGYPUMDAMLG-UHFFFAOYSA-N
MW256.17 g/mol
LogP3.82
Rot. Bonds2

About 2-bromo-6-propan-2-ylsulfanylbenzonitrile

2-bromo-6-propan-2-ylsulfanylbenzonitrile (PubChem CID 114884205) has the molecular formula C10H10BrNS and a molecular weight of 256.17 g/mol. Its IUPAC name is 2-bromo-6-propan-2-ylsulfanylbenzonitrile.

Molecular Properties

Compound Name2-bromo-6-propan-2-ylsulfanylbenzonitrile
PubChem CID114884205
Molecular FormulaC10H10BrNS
Molecular Weight256.17 g/mol
Exact Mass254.97
IUPAC Name2-bromo-6-propan-2-ylsulfanylbenzonitrile
SMILESCC(C)Sc1cccc(Br)c1C#N
InChIInChI=1S/C10H10BrNS/c1-7(2)13-10-5-3-4-9(11)8(10)6-12/h3-5,7H,1-2H3
InChIKeyVCWVGYPUMDAMLG-UHFFFAOYSA-N
XLogP3.82
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.17
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-propan-2-ylsulfanylbenzonitrile?
The IUPAC name of 2-bromo-6-propan-2-ylsulfanylbenzonitrile (CID 114884205) is 2-bromo-6-propan-2-ylsulfanylbenzonitrile.
What is the SMILES notation for 2-bromo-6-propan-2-ylsulfanylbenzonitrile?
The canonical SMILES for 2-bromo-6-propan-2-ylsulfanylbenzonitrile is CC(C)Sc1cccc(Br)c1C#N.
What is the InChIKey of 2-bromo-6-propan-2-ylsulfanylbenzonitrile?
The InChIKey is VCWVGYPUMDAMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNS/c1-7(2)13-10-5-3-4-9(11)8(10)6-12/h3-5,7H,1-2H3.
What are the key properties of 2-bromo-6-propan-2-ylsulfanylbenzonitrile?
2-bromo-6-propan-2-ylsulfanylbenzonitrile has a molecular weight of 256.17 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-propan-2-ylsulfanylbenzonitrile is sourced from PubChem (CID 114884205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).