4-[(4-tert-butylphenyl)sulfanylmethyl]-2-chloropyridine

C16H18ClNS — CID 63537885

IUPAC4-[(4-tert-butylphenyl)sulfanylmethyl]-2-chloropyridine
SMILESCC(C)(C)c1ccc(SCc2ccnc(Cl)c2)cc1
InChIInChI=1S/C16H18ClNS/c1-16(2,3)13-4-6-14(7-5-13)19-11-12-8-9-18-15(17)10-12/h4-10H,11H2,1-3H3
InChIKeyQTNBELVCHSXMSB-UHFFFAOYSA-N
MW291.85 g/mol
LogP5.32
Rot. Bonds3

About 4-[(4-tert-butylphenyl)sulfanylmethyl]-2-chloropyridine

4-[(4-tert-butylphenyl)sulfanylmethyl]-2-chloropyridine (PubChem CID 63537885) has the molecular formula C16H18ClNS and a molecular weight of 291.85 g/mol. Its IUPAC name is 4-[(4-tert-butylphenyl)sulfanylmethyl]-2-chloropyridine.

Molecular Properties

Compound Name4-[(4-tert-butylphenyl)sulfanylmethyl]-2-chloropyridine
PubChem CID63537885
Molecular FormulaC16H18ClNS
Molecular Weight291.85 g/mol
Exact Mass291.08
IUPAC Name4-[(4-tert-butylphenyl)sulfanylmethyl]-2-chloropyridine
SMILESCC(C)(C)c1ccc(SCc2ccnc(Cl)c2)cc1
InChIInChI=1S/C16H18ClNS/c1-16(2,3)13-4-6-14(7-5-13)19-11-12-8-9-18-15(17)10-12/h4-10H,11H2,1-3H3
InChIKeyQTNBELVCHSXMSB-UHFFFAOYSA-N
XLogP5.32
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.85
LogP ≤ 55.32
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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Frequently Asked Questions

What is the IUPAC name of 4-[(4-tert-butylphenyl)sulfanylmethyl]-2-chloropyridine?
The IUPAC name of 4-[(4-tert-butylphenyl)sulfanylmethyl]-2-chloropyridine (CID 63537885) is 4-[(4-tert-butylphenyl)sulfanylmethyl]-2-chloropyridine.
What is the SMILES notation for 4-[(4-tert-butylphenyl)sulfanylmethyl]-2-chloropyridine?
The canonical SMILES for 4-[(4-tert-butylphenyl)sulfanylmethyl]-2-chloropyridine is CC(C)(C)c1ccc(SCc2ccnc(Cl)c2)cc1.
What is the InChIKey of 4-[(4-tert-butylphenyl)sulfanylmethyl]-2-chloropyridine?
The InChIKey is QTNBELVCHSXMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNS/c1-16(2,3)13-4-6-14(7-5-13)19-11-12-8-9-18-15(17)10-12/h4-10H,11H2,1-3H3.
What are the key properties of 4-[(4-tert-butylphenyl)sulfanylmethyl]-2-chloropyridine?
4-[(4-tert-butylphenyl)sulfanylmethyl]-2-chloropyridine has a molecular weight of 291.85 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-tert-butylphenyl)sulfanylmethyl]-2-chloropyridine is sourced from PubChem (CID 63537885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).