1-(4-methylsulfanylphenyl)sulfonylazepane

C13H19NO2S2 — CID 2224479

IUPAC1-(4-methylsulfanylphenyl)sulfonylazepane
SMILESCSc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C13H19NO2S2/c1-17-12-6-8-13(9-7-12)18(15,16)14-10-4-2-3-5-11-14/h6-9H,2-5,10-11H2,1H3
InChIKeyIEOSQCVXJIYIEU-UHFFFAOYSA-N
MW285.43 g/mol
LogP2.97
Rot. Bonds3

About 1-(4-methylsulfanylphenyl)sulfonylazepane

1-(4-methylsulfanylphenyl)sulfonylazepane (PubChem CID 2224479) has the molecular formula C13H19NO2S2 and a molecular weight of 285.43 g/mol. Its IUPAC name is 1-(4-methylsulfanylphenyl)sulfonylazepane.

Molecular Properties

Compound Name1-(4-methylsulfanylphenyl)sulfonylazepane
PubChem CID2224479
Molecular FormulaC13H19NO2S2
Molecular Weight285.43 g/mol
Exact Mass285.09
IUPAC Name1-(4-methylsulfanylphenyl)sulfonylazepane
SMILESCSc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C13H19NO2S2/c1-17-12-6-8-13(9-7-12)18(15,16)14-10-4-2-3-5-11-14/h6-9H,2-5,10-11H2,1H3
InChIKeyIEOSQCVXJIYIEU-UHFFFAOYSA-N
XLogP2.97
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfanylphenyl)sulfonylazepane?
The IUPAC name of 1-(4-methylsulfanylphenyl)sulfonylazepane (CID 2224479) is 1-(4-methylsulfanylphenyl)sulfonylazepane.
What is the SMILES notation for 1-(4-methylsulfanylphenyl)sulfonylazepane?
The canonical SMILES for 1-(4-methylsulfanylphenyl)sulfonylazepane is CSc1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of 1-(4-methylsulfanylphenyl)sulfonylazepane?
The InChIKey is IEOSQCVXJIYIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S2/c1-17-12-6-8-13(9-7-12)18(15,16)14-10-4-2-3-5-11-14/h6-9H,2-5,10-11H2,1H3.
What are the key properties of 1-(4-methylsulfanylphenyl)sulfonylazepane?
1-(4-methylsulfanylphenyl)sulfonylazepane has a molecular weight of 285.43 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanylphenyl)sulfonylazepane is sourced from PubChem (CID 2224479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).