[2-ethylsulfanyl-6-(2-methylsulfonylethylsulfanyl)phenyl]methanamine

C12H19NO2S3 — CID 113385985

IUPAC[2-ethylsulfanyl-6-(2-methylsulfonylethylsulfanyl)phenyl]methanamine
SMILESCCSc1cccc(SCCS(C)(=O)=O)c1CN
InChIInChI=1S/C12H19NO2S3/c1-3-16-11-5-4-6-12(10(11)9-13)17-7-8-18(2,14)15/h4-6H,3,7-9,13H2,1-2H3
InChIKeyJQZSOOGMQXDFSI-UHFFFAOYSA-N
MW305.49 g/mol
LogP2.39
Rot. Bonds7

About [2-ethylsulfanyl-6-(2-methylsulfonylethylsulfanyl)phenyl]methanamine

[2-ethylsulfanyl-6-(2-methylsulfonylethylsulfanyl)phenyl]methanamine (PubChem CID 113385985) has the molecular formula C12H19NO2S3 and a molecular weight of 305.49 g/mol. Its IUPAC name is [2-ethylsulfanyl-6-(2-methylsulfonylethylsulfanyl)phenyl]methanamine.

Molecular Properties

Compound Name[2-ethylsulfanyl-6-(2-methylsulfonylethylsulfanyl)phenyl]methanamine
PubChem CID113385985
Molecular FormulaC12H19NO2S3
Molecular Weight305.49 g/mol
Exact Mass305.06
IUPAC Name[2-ethylsulfanyl-6-(2-methylsulfonylethylsulfanyl)phenyl]methanamine
SMILESCCSc1cccc(SCCS(C)(=O)=O)c1CN
InChIInChI=1S/C12H19NO2S3/c1-3-16-11-5-4-6-12(10(11)9-13)17-7-8-18(2,14)15/h4-6H,3,7-9,13H2,1-2H3
InChIKeyJQZSOOGMQXDFSI-UHFFFAOYSA-N
XLogP2.39
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.49
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-ethylsulfanyl-6-(2-methylsulfonylethylsulfanyl)phenyl]methanamine?
The IUPAC name of [2-ethylsulfanyl-6-(2-methylsulfonylethylsulfanyl)phenyl]methanamine (CID 113385985) is [2-ethylsulfanyl-6-(2-methylsulfonylethylsulfanyl)phenyl]methanamine.
What is the SMILES notation for [2-ethylsulfanyl-6-(2-methylsulfonylethylsulfanyl)phenyl]methanamine?
The canonical SMILES for [2-ethylsulfanyl-6-(2-methylsulfonylethylsulfanyl)phenyl]methanamine is CCSc1cccc(SCCS(C)(=O)=O)c1CN.
What is the InChIKey of [2-ethylsulfanyl-6-(2-methylsulfonylethylsulfanyl)phenyl]methanamine?
The InChIKey is JQZSOOGMQXDFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S3/c1-3-16-11-5-4-6-12(10(11)9-13)17-7-8-18(2,14)15/h4-6H,3,7-9,13H2,1-2H3.
What are the key properties of [2-ethylsulfanyl-6-(2-methylsulfonylethylsulfanyl)phenyl]methanamine?
[2-ethylsulfanyl-6-(2-methylsulfonylethylsulfanyl)phenyl]methanamine has a molecular weight of 305.49 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethylsulfanyl-6-(2-methylsulfonylethylsulfanyl)phenyl]methanamine is sourced from PubChem (CID 113385985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).