2-propylsulfanylbenzonitrile

C10H11NS — CID 19076700

IUPAC2-propylsulfanylbenzonitrile
SMILESCCCSc1ccccc1C#N
InChIInChI=1S/C10H11NS/c1-2-7-12-10-6-4-3-5-9(10)8-11/h3-6H,2,7H2,1H3
InChIKeyONQUCCRLLAQDSG-UHFFFAOYSA-N
MW177.27 g/mol
LogP3.06
Rot. Bonds3

About 2-propylsulfanylbenzonitrile

2-propylsulfanylbenzonitrile (PubChem CID 19076700) has the molecular formula C10H11NS and a molecular weight of 177.27 g/mol. Its IUPAC name is 2-propylsulfanylbenzonitrile.

Molecular Properties

Compound Name2-propylsulfanylbenzonitrile
PubChem CID19076700
Molecular FormulaC10H11NS
Molecular Weight177.27 g/mol
Exact Mass177.06
IUPAC Name2-propylsulfanylbenzonitrile
SMILESCCCSc1ccccc1C#N
InChIInChI=1S/C10H11NS/c1-2-7-12-10-6-4-3-5-9(10)8-11/h3-6H,2,7H2,1H3
InChIKeyONQUCCRLLAQDSG-UHFFFAOYSA-N
XLogP3.06
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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-propylsulfanylbenzonitrile?
The IUPAC name of 2-propylsulfanylbenzonitrile (CID 19076700) is 2-propylsulfanylbenzonitrile.
What is the SMILES notation for 2-propylsulfanylbenzonitrile?
The canonical SMILES for 2-propylsulfanylbenzonitrile is CCCSc1ccccc1C#N.
What is the InChIKey of 2-propylsulfanylbenzonitrile?
The InChIKey is ONQUCCRLLAQDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NS/c1-2-7-12-10-6-4-3-5-9(10)8-11/h3-6H,2,7H2,1H3.
What are the key properties of 2-propylsulfanylbenzonitrile?
2-propylsulfanylbenzonitrile has a molecular weight of 177.27 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylsulfanylbenzonitrile is sourced from PubChem (CID 19076700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).