5-methylsulfanyl-2-propylbenzonitrile

C11H13NS — CID 91881460

IUPAC5-methylsulfanyl-2-propylbenzonitrile
SMILESCCCc1ccc(SC)cc1C#N
InChIInChI=1S/C11H13NS/c1-3-4-9-5-6-11(13-2)7-10(9)8-12/h5-7H,3-4H2,1-2H3
InChIKeyYBJOXAMHNRXSHY-UHFFFAOYSA-N
MW191.30 g/mol
LogP3.23
Rot. Bonds3

About 5-methylsulfanyl-2-propylbenzonitrile

5-methylsulfanyl-2-propylbenzonitrile (PubChem CID 91881460) has the molecular formula C11H13NS and a molecular weight of 191.30 g/mol. Its IUPAC name is 5-methylsulfanyl-2-propylbenzonitrile.

Molecular Properties

Compound Name5-methylsulfanyl-2-propylbenzonitrile
PubChem CID91881460
Molecular FormulaC11H13NS
Molecular Weight191.30 g/mol
Exact Mass191.08
IUPAC Name5-methylsulfanyl-2-propylbenzonitrile
SMILESCCCc1ccc(SC)cc1C#N
InChIInChI=1S/C11H13NS/c1-3-4-9-5-6-11(13-2)7-10(9)8-12/h5-7H,3-4H2,1-2H3
InChIKeyYBJOXAMHNRXSHY-UHFFFAOYSA-N
XLogP3.23
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-2-propylbenzonitrile?
The IUPAC name of 5-methylsulfanyl-2-propylbenzonitrile (CID 91881460) is 5-methylsulfanyl-2-propylbenzonitrile.
What is the SMILES notation for 5-methylsulfanyl-2-propylbenzonitrile?
The canonical SMILES for 5-methylsulfanyl-2-propylbenzonitrile is CCCc1ccc(SC)cc1C#N.
What is the InChIKey of 5-methylsulfanyl-2-propylbenzonitrile?
The InChIKey is YBJOXAMHNRXSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NS/c1-3-4-9-5-6-11(13-2)7-10(9)8-12/h5-7H,3-4H2,1-2H3.
What are the key properties of 5-methylsulfanyl-2-propylbenzonitrile?
5-methylsulfanyl-2-propylbenzonitrile has a molecular weight of 191.30 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-2-propylbenzonitrile is sourced from PubChem (CID 91881460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).