4-chloro-2-[(4-propan-2-ylphenyl)sulfanylmethyl]pyridine

C15H16ClNS — CID 79244696

IUPAC4-chloro-2-[(4-propan-2-ylphenyl)sulfanylmethyl]pyridine
SMILESCC(C)c1ccc(SCc2cc(Cl)ccn2)cc1
InChIInChI=1S/C15H16ClNS/c1-11(2)12-3-5-15(6-4-12)18-10-14-9-13(16)7-8-17-14/h3-9,11H,10H2,1-2H3
InChIKeyWBFPOWMUENOHJL-UHFFFAOYSA-N
MW277.82 g/mol
LogP5.15
Rot. Bonds4

About 4-chloro-2-[(4-propan-2-ylphenyl)sulfanylmethyl]pyridine

4-chloro-2-[(4-propan-2-ylphenyl)sulfanylmethyl]pyridine (PubChem CID 79244696) has the molecular formula C15H16ClNS and a molecular weight of 277.82 g/mol. Its IUPAC name is 4-chloro-2-[(4-propan-2-ylphenyl)sulfanylmethyl]pyridine.

Molecular Properties

Compound Name4-chloro-2-[(4-propan-2-ylphenyl)sulfanylmethyl]pyridine
PubChem CID79244696
Molecular FormulaC15H16ClNS
Molecular Weight277.82 g/mol
Exact Mass277.07
IUPAC Name4-chloro-2-[(4-propan-2-ylphenyl)sulfanylmethyl]pyridine
SMILESCC(C)c1ccc(SCc2cc(Cl)ccn2)cc1
InChIInChI=1S/C15H16ClNS/c1-11(2)12-3-5-15(6-4-12)18-10-14-9-13(16)7-8-17-14/h3-9,11H,10H2,1-2H3
InChIKeyWBFPOWMUENOHJL-UHFFFAOYSA-N
XLogP5.15
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.82
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(4-propan-2-ylphenyl)sulfanylmethyl]pyridine?
The IUPAC name of 4-chloro-2-[(4-propan-2-ylphenyl)sulfanylmethyl]pyridine (CID 79244696) is 4-chloro-2-[(4-propan-2-ylphenyl)sulfanylmethyl]pyridine.
What is the SMILES notation for 4-chloro-2-[(4-propan-2-ylphenyl)sulfanylmethyl]pyridine?
The canonical SMILES for 4-chloro-2-[(4-propan-2-ylphenyl)sulfanylmethyl]pyridine is CC(C)c1ccc(SCc2cc(Cl)ccn2)cc1.
What is the InChIKey of 4-chloro-2-[(4-propan-2-ylphenyl)sulfanylmethyl]pyridine?
The InChIKey is WBFPOWMUENOHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNS/c1-11(2)12-3-5-15(6-4-12)18-10-14-9-13(16)7-8-17-14/h3-9,11H,10H2,1-2H3.
What are the key properties of 4-chloro-2-[(4-propan-2-ylphenyl)sulfanylmethyl]pyridine?
4-chloro-2-[(4-propan-2-ylphenyl)sulfanylmethyl]pyridine has a molecular weight of 277.82 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(4-propan-2-ylphenyl)sulfanylmethyl]pyridine is sourced from PubChem (CID 79244696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).