2-[(6-chloro-3-pyridinyl)methylsulfinyl]-1-(1-tricyclo[3.3.1.03,7]nonanyl)ethanone

C17H20ClNO2S — CID 88941948

IUPAC2-[(6-chloro-3-pyridinyl)methylsulfinyl]-1-(1-tricyclo[3.3.1.03,7]nonanyl)ethanone
SMILESO=C(CS(=O)Cc1ccc(Cl)nc1)C12CC3CC(C1)C(C3)C2
InChIInChI=1S/C17H20ClNO2S/c18-16-2-1-11(8-19-16)9-22(21)10-15(20)17-5-12-3-13(6-17)14(4-12)7-17/h1-2,8,12-14H,3-7,9-10H2
InChIKeyCAITYMQDGSUUJG-UHFFFAOYSA-N
MW337.87 g/mol
LogP3.38
Rot. Bonds5

About 2-[(6-chloro-3-pyridinyl)methylsulfinyl]-1-(1-tricyclo[3.3.1.03,7]nonanyl)ethanone

2-[(6-chloro-3-pyridinyl)methylsulfinyl]-1-(1-tricyclo[3.3.1.03,7]nonanyl)ethanone (PubChem CID 88941948) has the molecular formula C17H20ClNO2S and a molecular weight of 337.87 g/mol. Its IUPAC name is 2-[(6-chloro-3-pyridinyl)methylsulfinyl]-1-(1-tricyclo[3.3.1.03,7]nonanyl)ethanone.

Molecular Properties

Compound Name2-[(6-chloro-3-pyridinyl)methylsulfinyl]-1-(1-tricyclo[3.3.1.03,7]nonanyl)ethanone
PubChem CID88941948
Molecular FormulaC17H20ClNO2S
Molecular Weight337.87 g/mol
Exact Mass337.09
IUPAC Name2-[(6-chloro-3-pyridinyl)methylsulfinyl]-1-(1-tricyclo[3.3.1.03,7]nonanyl)ethanone
SMILESO=C(CS(=O)Cc1ccc(Cl)nc1)C12CC3CC(C1)C(C3)C2
InChIInChI=1S/C17H20ClNO2S/c18-16-2-1-11(8-19-16)9-22(21)10-15(20)17-5-12-3-13(6-17)14(4-12)7-17/h1-2,8,12-14H,3-7,9-10H2
InChIKeyCAITYMQDGSUUJG-UHFFFAOYSA-N
XLogP3.38
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.87
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(6-chloro-3-pyridinyl)methylsulfinyl]-1-(1-tricyclo[3.3.1.03,7]nonanyl)ethanone?
The IUPAC name of 2-[(6-chloro-3-pyridinyl)methylsulfinyl]-1-(1-tricyclo[3.3.1.03,7]nonanyl)ethanone (CID 88941948) is 2-[(6-chloro-3-pyridinyl)methylsulfinyl]-1-(1-tricyclo[3.3.1.03,7]nonanyl)ethanone.
What is the SMILES notation for 2-[(6-chloro-3-pyridinyl)methylsulfinyl]-1-(1-tricyclo[3.3.1.03,7]nonanyl)ethanone?
The canonical SMILES for 2-[(6-chloro-3-pyridinyl)methylsulfinyl]-1-(1-tricyclo[3.3.1.03,7]nonanyl)ethanone is O=C(CS(=O)Cc1ccc(Cl)nc1)C12CC3CC(C1)C(C3)C2.
What is the InChIKey of 2-[(6-chloro-3-pyridinyl)methylsulfinyl]-1-(1-tricyclo[3.3.1.03,7]nonanyl)ethanone?
The InChIKey is CAITYMQDGSUUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO2S/c18-16-2-1-11(8-19-16)9-22(21)10-15(20)17-5-12-3-13(6-17)14(4-12)7-17/h1-2,8,12-14H,3-7,9-10H2.
What are the key properties of 2-[(6-chloro-3-pyridinyl)methylsulfinyl]-1-(1-tricyclo[3.3.1.03,7]nonanyl)ethanone?
2-[(6-chloro-3-pyridinyl)methylsulfinyl]-1-(1-tricyclo[3.3.1.03,7]nonanyl)ethanone has a molecular weight of 337.87 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-3-pyridinyl)methylsulfinyl]-1-(1-tricyclo[3.3.1.03,7]nonanyl)ethanone is sourced from PubChem (CID 88941948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).