(2-chloro-6-methylsulfanyl-4-pyridinyl)-(4-methoxyphenyl)methanone

C14H12ClNO2S — CID 162645445

IUPAC(2-chloro-6-methylsulfanyl-4-pyridinyl)-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2cc(Cl)nc(SC)c2)cc1
InChIInChI=1S/C14H12ClNO2S/c1-18-11-5-3-9(4-6-11)14(17)10-7-12(15)16-13(8-10)19-2/h3-8H,1-2H3
InChIKeyGZVPVEKRRAEOFE-UHFFFAOYSA-N
MW293.78 g/mol
LogP3.70
Rot. Bonds4

About (2-chloro-6-methylsulfanyl-4-pyridinyl)-(4-methoxyphenyl)methanone

(2-chloro-6-methylsulfanyl-4-pyridinyl)-(4-methoxyphenyl)methanone (PubChem CID 162645445) has the molecular formula C14H12ClNO2S and a molecular weight of 293.78 g/mol. Its IUPAC name is (2-chloro-6-methylsulfanyl-4-pyridinyl)-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name(2-chloro-6-methylsulfanyl-4-pyridinyl)-(4-methoxyphenyl)methanone
PubChem CID162645445
Molecular FormulaC14H12ClNO2S
Molecular Weight293.78 g/mol
Exact Mass293.03
IUPAC Name(2-chloro-6-methylsulfanyl-4-pyridinyl)-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2cc(Cl)nc(SC)c2)cc1
InChIInChI=1S/C14H12ClNO2S/c1-18-11-5-3-9(4-6-11)14(17)10-7-12(15)16-13(8-10)19-2/h3-8H,1-2H3
InChIKeyGZVPVEKRRAEOFE-UHFFFAOYSA-N
XLogP3.70
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.78
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (2-chloro-6-methylsulfanyl-4-pyridinyl)-(4-methoxyphenyl)methanone?
The IUPAC name of (2-chloro-6-methylsulfanyl-4-pyridinyl)-(4-methoxyphenyl)methanone (CID 162645445) is (2-chloro-6-methylsulfanyl-4-pyridinyl)-(4-methoxyphenyl)methanone.
What is the SMILES notation for (2-chloro-6-methylsulfanyl-4-pyridinyl)-(4-methoxyphenyl)methanone?
The canonical SMILES for (2-chloro-6-methylsulfanyl-4-pyridinyl)-(4-methoxyphenyl)methanone is COc1ccc(C(=O)c2cc(Cl)nc(SC)c2)cc1.
What is the InChIKey of (2-chloro-6-methylsulfanyl-4-pyridinyl)-(4-methoxyphenyl)methanone?
The InChIKey is GZVPVEKRRAEOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO2S/c1-18-11-5-3-9(4-6-11)14(17)10-7-12(15)16-13(8-10)19-2/h3-8H,1-2H3.
What are the key properties of (2-chloro-6-methylsulfanyl-4-pyridinyl)-(4-methoxyphenyl)methanone?
(2-chloro-6-methylsulfanyl-4-pyridinyl)-(4-methoxyphenyl)methanone has a molecular weight of 293.78 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-methylsulfanyl-4-pyridinyl)-(4-methoxyphenyl)methanone is sourced from PubChem (CID 162645445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).