2-propan-2-ylsulfanylbenzonitrile

C10H11NS — CID 18915796

IUPAC2-propan-2-ylsulfanylbenzonitrile
SMILESCC(C)Sc1ccccc1C#N
InChIInChI=1S/C10H11NS/c1-8(2)12-10-6-4-3-5-9(10)7-11/h3-6,8H,1-2H3
InChIKeyLORKBMFPBAYPGI-UHFFFAOYSA-N
MW177.27 g/mol
LogP3.06
Rot. Bonds2

About 2-propan-2-ylsulfanylbenzonitrile

2-propan-2-ylsulfanylbenzonitrile (PubChem CID 18915796) has the molecular formula C10H11NS and a molecular weight of 177.27 g/mol. Its IUPAC name is 2-propan-2-ylsulfanylbenzonitrile.

Molecular Properties

Compound Name2-propan-2-ylsulfanylbenzonitrile
PubChem CID18915796
Molecular FormulaC10H11NS
Molecular Weight177.27 g/mol
Exact Mass177.06
IUPAC Name2-propan-2-ylsulfanylbenzonitrile
SMILESCC(C)Sc1ccccc1C#N
InChIInChI=1S/C10H11NS/c1-8(2)12-10-6-4-3-5-9(10)7-11/h3-6,8H,1-2H3
InChIKeyLORKBMFPBAYPGI-UHFFFAOYSA-N
XLogP3.06
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.27
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-ylsulfanylbenzonitrile?
The IUPAC name of 2-propan-2-ylsulfanylbenzonitrile (CID 18915796) is 2-propan-2-ylsulfanylbenzonitrile.
What is the SMILES notation for 2-propan-2-ylsulfanylbenzonitrile?
The canonical SMILES for 2-propan-2-ylsulfanylbenzonitrile is CC(C)Sc1ccccc1C#N.
What is the InChIKey of 2-propan-2-ylsulfanylbenzonitrile?
The InChIKey is LORKBMFPBAYPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NS/c1-8(2)12-10-6-4-3-5-9(10)7-11/h3-6,8H,1-2H3.
What are the key properties of 2-propan-2-ylsulfanylbenzonitrile?
2-propan-2-ylsulfanylbenzonitrile has a molecular weight of 177.27 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-ylsulfanylbenzonitrile is sourced from PubChem (CID 18915796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).