6-chloro-3-[(3-chloro-5-ethylsulfanylphenyl)methylsulfonylmethyl]-1H-pyridin-2-one

C15H15Cl2NO3S2 — CID 161053890

IUPAC6-chloro-3-[(3-chloro-5-ethylsulfanylphenyl)methylsulfonylmethyl]-1H-pyridin-2-one
SMILESCCSc1cc(Cl)cc(CS(=O)(=O)Cc2ccc(Cl)[nH]c2=O)c1
InChIInChI=1S/C15H15Cl2NO3S2/c1-2-22-13-6-10(5-12(16)7-13)8-23(20,21)9-11-3-4-14(17)18-15(11)19/h3-7H,2,8-9H2,1H3,(H,18,19)
InChIKeyUCMKUDJKYSZSLM-UHFFFAOYSA-N
MW392.33 g/mol
LogP3.91
Rot. Bonds6

About 6-chloro-3-[(3-chloro-5-ethylsulfanylphenyl)methylsulfonylmethyl]-1H-pyridin-2-one

6-chloro-3-[(3-chloro-5-ethylsulfanylphenyl)methylsulfonylmethyl]-1H-pyridin-2-one (PubChem CID 161053890) has the molecular formula C15H15Cl2NO3S2 and a molecular weight of 392.33 g/mol. Its IUPAC name is 6-chloro-3-[(3-chloro-5-ethylsulfanylphenyl)methylsulfonylmethyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name6-chloro-3-[(3-chloro-5-ethylsulfanylphenyl)methylsulfonylmethyl]-1H-pyridin-2-one
PubChem CID161053890
Molecular FormulaC15H15Cl2NO3S2
Molecular Weight392.33 g/mol
Exact Mass390.99
IUPAC Name6-chloro-3-[(3-chloro-5-ethylsulfanylphenyl)methylsulfonylmethyl]-1H-pyridin-2-one
SMILESCCSc1cc(Cl)cc(CS(=O)(=O)Cc2ccc(Cl)[nH]c2=O)c1
InChIInChI=1S/C15H15Cl2NO3S2/c1-2-22-13-6-10(5-12(16)7-13)8-23(20,21)9-11-3-4-14(17)18-15(11)19/h3-7H,2,8-9H2,1H3,(H,18,19)
InChIKeyUCMKUDJKYSZSLM-UHFFFAOYSA-N
XLogP3.91
TPSA67.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.33
LogP ≤ 53.91
H-Bond Donors ≤ 51
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 6-chloro-3-[(3-chloro-5-ethylsulfanylphenyl)methylsulfonylmethyl]-1H-pyridin-2-one?
The IUPAC name of 6-chloro-3-[(3-chloro-5-ethylsulfanylphenyl)methylsulfonylmethyl]-1H-pyridin-2-one (CID 161053890) is 6-chloro-3-[(3-chloro-5-ethylsulfanylphenyl)methylsulfonylmethyl]-1H-pyridin-2-one.
What is the SMILES notation for 6-chloro-3-[(3-chloro-5-ethylsulfanylphenyl)methylsulfonylmethyl]-1H-pyridin-2-one?
The canonical SMILES for 6-chloro-3-[(3-chloro-5-ethylsulfanylphenyl)methylsulfonylmethyl]-1H-pyridin-2-one is CCSc1cc(Cl)cc(CS(=O)(=O)Cc2ccc(Cl)[nH]c2=O)c1.
What is the InChIKey of 6-chloro-3-[(3-chloro-5-ethylsulfanylphenyl)methylsulfonylmethyl]-1H-pyridin-2-one?
The InChIKey is UCMKUDJKYSZSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2NO3S2/c1-2-22-13-6-10(5-12(16)7-13)8-23(20,21)9-11-3-4-14(17)18-15(11)19/h3-7H,2,8-9H2,1H3,(H,18,19).
What are the key properties of 6-chloro-3-[(3-chloro-5-ethylsulfanylphenyl)methylsulfonylmethyl]-1H-pyridin-2-one?
6-chloro-3-[(3-chloro-5-ethylsulfanylphenyl)methylsulfonylmethyl]-1H-pyridin-2-one has a molecular weight of 392.33 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(3-chloro-5-ethylsulfanylphenyl)methylsulfonylmethyl]-1H-pyridin-2-one is sourced from PubChem (CID 161053890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).