2-[2,3-bis(methylsulfanyl)phenyl]-N-methylethanamine

C11H17NS2 — CID 117327527

IUPAC2-[2,3-bis(methylsulfanyl)phenyl]-N-methylethanamine
SMILESCNCCc1cccc(SC)c1SC
InChIInChI=1S/C11H17NS2/c1-12-8-7-9-5-4-6-10(13-2)11(9)14-3/h4-6,12H,7-8H2,1-3H3
InChIKeyGMTDLQRAMGOIFI-UHFFFAOYSA-N
MW227.40 g/mol
LogP2.89
Rot. Bonds5

About 2-[2,3-bis(methylsulfanyl)phenyl]-N-methylethanamine

2-[2,3-bis(methylsulfanyl)phenyl]-N-methylethanamine (PubChem CID 117327527) has the molecular formula C11H17NS2 and a molecular weight of 227.40 g/mol. Its IUPAC name is 2-[2,3-bis(methylsulfanyl)phenyl]-N-methylethanamine.

Molecular Properties

Compound Name2-[2,3-bis(methylsulfanyl)phenyl]-N-methylethanamine
PubChem CID117327527
Molecular FormulaC11H17NS2
Molecular Weight227.40 g/mol
Exact Mass227.08
IUPAC Name2-[2,3-bis(methylsulfanyl)phenyl]-N-methylethanamine
SMILESCNCCc1cccc(SC)c1SC
InChIInChI=1S/C11H17NS2/c1-12-8-7-9-5-4-6-10(13-2)11(9)14-3/h4-6,12H,7-8H2,1-3H3
InChIKeyGMTDLQRAMGOIFI-UHFFFAOYSA-N
XLogP2.89
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.40
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2,3-bis(methylsulfanyl)phenyl]-N-methylethanamine?
The IUPAC name of 2-[2,3-bis(methylsulfanyl)phenyl]-N-methylethanamine (CID 117327527) is 2-[2,3-bis(methylsulfanyl)phenyl]-N-methylethanamine.
What is the SMILES notation for 2-[2,3-bis(methylsulfanyl)phenyl]-N-methylethanamine?
The canonical SMILES for 2-[2,3-bis(methylsulfanyl)phenyl]-N-methylethanamine is CNCCc1cccc(SC)c1SC.
What is the InChIKey of 2-[2,3-bis(methylsulfanyl)phenyl]-N-methylethanamine?
The InChIKey is GMTDLQRAMGOIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NS2/c1-12-8-7-9-5-4-6-10(13-2)11(9)14-3/h4-6,12H,7-8H2,1-3H3.
What are the key properties of 2-[2,3-bis(methylsulfanyl)phenyl]-N-methylethanamine?
2-[2,3-bis(methylsulfanyl)phenyl]-N-methylethanamine has a molecular weight of 227.40 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-bis(methylsulfanyl)phenyl]-N-methylethanamine is sourced from PubChem (CID 117327527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).