4-[3-(methylsulfanylmethyl)phenyl]sulfonylthiomorpholine

C12H17NO2S3 — CID 71688905

IUPAC4-[3-(methylsulfanylmethyl)phenyl]sulfonylthiomorpholine
SMILESCSCc1cccc(S(=O)(=O)N2CCSCC2)c1
InChIInChI=1S/C12H17NO2S3/c1-16-10-11-3-2-4-12(9-11)18(14,15)13-5-7-17-8-6-13/h2-4,9H,5-8,10H2,1H3
InChIKeyUILKHGMJYMHQIQ-UHFFFAOYSA-N
MW303.47 g/mol
LogP2.29
Rot. Bonds4

About 4-[3-(methylsulfanylmethyl)phenyl]sulfonylthiomorpholine

4-[3-(methylsulfanylmethyl)phenyl]sulfonylthiomorpholine (PubChem CID 71688905) has the molecular formula C12H17NO2S3 and a molecular weight of 303.47 g/mol. Its IUPAC name is 4-[3-(methylsulfanylmethyl)phenyl]sulfonylthiomorpholine.

Molecular Properties

Compound Name4-[3-(methylsulfanylmethyl)phenyl]sulfonylthiomorpholine
PubChem CID71688905
Molecular FormulaC12H17NO2S3
Molecular Weight303.47 g/mol
Exact Mass303.04
IUPAC Name4-[3-(methylsulfanylmethyl)phenyl]sulfonylthiomorpholine
SMILESCSCc1cccc(S(=O)(=O)N2CCSCC2)c1
InChIInChI=1S/C12H17NO2S3/c1-16-10-11-3-2-4-12(9-11)18(14,15)13-5-7-17-8-6-13/h2-4,9H,5-8,10H2,1H3
InChIKeyUILKHGMJYMHQIQ-UHFFFAOYSA-N
XLogP2.29
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.47
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(methylsulfanylmethyl)phenyl]sulfonylthiomorpholine?
The IUPAC name of 4-[3-(methylsulfanylmethyl)phenyl]sulfonylthiomorpholine (CID 71688905) is 4-[3-(methylsulfanylmethyl)phenyl]sulfonylthiomorpholine.
What is the SMILES notation for 4-[3-(methylsulfanylmethyl)phenyl]sulfonylthiomorpholine?
The canonical SMILES for 4-[3-(methylsulfanylmethyl)phenyl]sulfonylthiomorpholine is CSCc1cccc(S(=O)(=O)N2CCSCC2)c1.
What is the InChIKey of 4-[3-(methylsulfanylmethyl)phenyl]sulfonylthiomorpholine?
The InChIKey is UILKHGMJYMHQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S3/c1-16-10-11-3-2-4-12(9-11)18(14,15)13-5-7-17-8-6-13/h2-4,9H,5-8,10H2,1H3.
What are the key properties of 4-[3-(methylsulfanylmethyl)phenyl]sulfonylthiomorpholine?
4-[3-(methylsulfanylmethyl)phenyl]sulfonylthiomorpholine has a molecular weight of 303.47 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(methylsulfanylmethyl)phenyl]sulfonylthiomorpholine is sourced from PubChem (CID 71688905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).