4-[(3,5-dichloro-2-pyridinyl)methylsulfanyl]butanenitrile

C10H10Cl2N2S — CID 99832232

IUPAC4-[(3,5-dichloro-2-pyridinyl)methylsulfanyl]butanenitrile
SMILESN#CCCCSCc1ncc(Cl)cc1Cl
InChIInChI=1S/C10H10Cl2N2S/c11-8-5-9(12)10(14-6-8)7-15-4-2-1-3-13/h5-6H,1-2,4,7H2
InChIKeyAHVMVHRUGIHDIH-UHFFFAOYSA-N
MW261.18 g/mol
LogP3.93
Rot. Bonds5

About 4-[(3,5-dichloro-2-pyridinyl)methylsulfanyl]butanenitrile

4-[(3,5-dichloro-2-pyridinyl)methylsulfanyl]butanenitrile (PubChem CID 99832232) has the molecular formula C10H10Cl2N2S and a molecular weight of 261.18 g/mol. Its IUPAC name is 4-[(3,5-dichloro-2-pyridinyl)methylsulfanyl]butanenitrile.

Molecular Properties

Compound Name4-[(3,5-dichloro-2-pyridinyl)methylsulfanyl]butanenitrile
PubChem CID99832232
Molecular FormulaC10H10Cl2N2S
Molecular Weight261.18 g/mol
Exact Mass259.99
IUPAC Name4-[(3,5-dichloro-2-pyridinyl)methylsulfanyl]butanenitrile
SMILESN#CCCCSCc1ncc(Cl)cc1Cl
InChIInChI=1S/C10H10Cl2N2S/c11-8-5-9(12)10(14-6-8)7-15-4-2-1-3-13/h5-6H,1-2,4,7H2
InChIKeyAHVMVHRUGIHDIH-UHFFFAOYSA-N
XLogP3.93
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.18
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dichloro-2-pyridinyl)methylsulfanyl]butanenitrile?
The IUPAC name of 4-[(3,5-dichloro-2-pyridinyl)methylsulfanyl]butanenitrile (CID 99832232) is 4-[(3,5-dichloro-2-pyridinyl)methylsulfanyl]butanenitrile.
What is the SMILES notation for 4-[(3,5-dichloro-2-pyridinyl)methylsulfanyl]butanenitrile?
The canonical SMILES for 4-[(3,5-dichloro-2-pyridinyl)methylsulfanyl]butanenitrile is N#CCCCSCc1ncc(Cl)cc1Cl.
What is the InChIKey of 4-[(3,5-dichloro-2-pyridinyl)methylsulfanyl]butanenitrile?
The InChIKey is AHVMVHRUGIHDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl2N2S/c11-8-5-9(12)10(14-6-8)7-15-4-2-1-3-13/h5-6H,1-2,4,7H2.
What are the key properties of 4-[(3,5-dichloro-2-pyridinyl)methylsulfanyl]butanenitrile?
4-[(3,5-dichloro-2-pyridinyl)methylsulfanyl]butanenitrile has a molecular weight of 261.18 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dichloro-2-pyridinyl)methylsulfanyl]butanenitrile is sourced from PubChem (CID 99832232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).