2,4-dichloro-5-[(4-propan-2-ylphenyl)sulfanylmethyl]pyridine

C15H15Cl2NS — CID 116519604

IUPAC2,4-dichloro-5-[(4-propan-2-ylphenyl)sulfanylmethyl]pyridine
SMILESCC(C)c1ccc(SCc2cnc(Cl)cc2Cl)cc1
InChIInChI=1S/C15H15Cl2NS/c1-10(2)11-3-5-13(6-4-11)19-9-12-8-18-15(17)7-14(12)16/h3-8,10H,9H2,1-2H3
InChIKeyKLKNYQVCLJAMHE-UHFFFAOYSA-N
MW312.27 g/mol
LogP5.80
Rot. Bonds4

About 2,4-dichloro-5-[(4-propan-2-ylphenyl)sulfanylmethyl]pyridine

2,4-dichloro-5-[(4-propan-2-ylphenyl)sulfanylmethyl]pyridine (PubChem CID 116519604) has the molecular formula C15H15Cl2NS and a molecular weight of 312.27 g/mol. Its IUPAC name is 2,4-dichloro-5-[(4-propan-2-ylphenyl)sulfanylmethyl]pyridine.

Molecular Properties

Compound Name2,4-dichloro-5-[(4-propan-2-ylphenyl)sulfanylmethyl]pyridine
PubChem CID116519604
Molecular FormulaC15H15Cl2NS
Molecular Weight312.27 g/mol
Exact Mass311.03
IUPAC Name2,4-dichloro-5-[(4-propan-2-ylphenyl)sulfanylmethyl]pyridine
SMILESCC(C)c1ccc(SCc2cnc(Cl)cc2Cl)cc1
InChIInChI=1S/C15H15Cl2NS/c1-10(2)11-3-5-13(6-4-11)19-9-12-8-18-15(17)7-14(12)16/h3-8,10H,9H2,1-2H3
InChIKeyKLKNYQVCLJAMHE-UHFFFAOYSA-N
XLogP5.80
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.27
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid
CID 116518727
4-chloro-2-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]aniline
CID 116519589
4-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-3-fluoroaniline
CID 116519558
3-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]butan-1-ol
CID 116519689
4-chloro-2-[(4-propan-2-ylphenyl)sulfanylmethyl]pyridine
CID 79244696
5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-3-methyl-1,2,4-thiadiazole
CID 116519698
[5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 116519566
3-amino-1-[4-[(2,4-dichlorophenyl)methylsulfanyl]phenyl]-2-methylpropan-1-ol
CID 54178531
methyl 3-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]butanoate
CID 116518718
[5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine
CID 102630102
3-bromo-4-[(4-propan-2-ylphenyl)sulfanylmethyl]aniline
CID 60792147
2-chloro-5-[(4-propan-2-ylphenyl)sulfanylmethyl]-1,3,4-thiadiazole
CID 80607278

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-5-[(4-propan-2-ylphenyl)sulfanylmethyl]pyridine?
The IUPAC name of 2,4-dichloro-5-[(4-propan-2-ylphenyl)sulfanylmethyl]pyridine (CID 116519604) is 2,4-dichloro-5-[(4-propan-2-ylphenyl)sulfanylmethyl]pyridine.
What is the SMILES notation for 2,4-dichloro-5-[(4-propan-2-ylphenyl)sulfanylmethyl]pyridine?
The canonical SMILES for 2,4-dichloro-5-[(4-propan-2-ylphenyl)sulfanylmethyl]pyridine is CC(C)c1ccc(SCc2cnc(Cl)cc2Cl)cc1.
What is the InChIKey of 2,4-dichloro-5-[(4-propan-2-ylphenyl)sulfanylmethyl]pyridine?
The InChIKey is KLKNYQVCLJAMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2NS/c1-10(2)11-3-5-13(6-4-11)19-9-12-8-18-15(17)7-14(12)16/h3-8,10H,9H2,1-2H3.
What are the key properties of 2,4-dichloro-5-[(4-propan-2-ylphenyl)sulfanylmethyl]pyridine?
2,4-dichloro-5-[(4-propan-2-ylphenyl)sulfanylmethyl]pyridine has a molecular weight of 312.27 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-5-[(4-propan-2-ylphenyl)sulfanylmethyl]pyridine is sourced from PubChem (CID 116519604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).