2-(chloromethyl)-5-methylsulfanylbenzonitrile

C9H8ClNS — CID 91881586

IUPAC2-(chloromethyl)-5-methylsulfanylbenzonitrile
SMILESCSc1ccc(CCl)c(C#N)c1
InChIInChI=1S/C9H8ClNS/c1-12-9-3-2-7(5-10)8(4-9)6-11/h2-4H,5H2,1H3
InChIKeyRDAYSMYBDYAMSP-UHFFFAOYSA-N
MW197.69 g/mol
LogP3.02
Rot. Bonds2

About 2-(chloromethyl)-5-methylsulfanylbenzonitrile

2-(chloromethyl)-5-methylsulfanylbenzonitrile (PubChem CID 91881586) has the molecular formula C9H8ClNS and a molecular weight of 197.69 g/mol. Its IUPAC name is 2-(chloromethyl)-5-methylsulfanylbenzonitrile.

Molecular Properties

Compound Name2-(chloromethyl)-5-methylsulfanylbenzonitrile
PubChem CID91881586
Molecular FormulaC9H8ClNS
Molecular Weight197.69 g/mol
Exact Mass197.01
IUPAC Name2-(chloromethyl)-5-methylsulfanylbenzonitrile
SMILESCSc1ccc(CCl)c(C#N)c1
InChIInChI=1S/C9H8ClNS/c1-12-9-3-2-7(5-10)8(4-9)6-11/h2-4H,5H2,1H3
InChIKeyRDAYSMYBDYAMSP-UHFFFAOYSA-N
XLogP3.02
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.69
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-methylsulfanylbenzonitrile?
The IUPAC name of 2-(chloromethyl)-5-methylsulfanylbenzonitrile (CID 91881586) is 2-(chloromethyl)-5-methylsulfanylbenzonitrile.
What is the SMILES notation for 2-(chloromethyl)-5-methylsulfanylbenzonitrile?
The canonical SMILES for 2-(chloromethyl)-5-methylsulfanylbenzonitrile is CSc1ccc(CCl)c(C#N)c1.
What is the InChIKey of 2-(chloromethyl)-5-methylsulfanylbenzonitrile?
The InChIKey is RDAYSMYBDYAMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNS/c1-12-9-3-2-7(5-10)8(4-9)6-11/h2-4H,5H2,1H3.
What are the key properties of 2-(chloromethyl)-5-methylsulfanylbenzonitrile?
2-(chloromethyl)-5-methylsulfanylbenzonitrile has a molecular weight of 197.69 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-methylsulfanylbenzonitrile is sourced from PubChem (CID 91881586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).