2-[3-[(E)-2-(2,6-dimethylphenyl)ethenyl]phenyl]sulfanylethanamine

C18H21NS — CID 25100879

IUPAC2-[3-[(E)-2-(2,6-dimethylphenyl)ethenyl]phenyl]sulfanylethanamine
SMILESCc1cccc(C)c1/C=C/c1cccc(SCCN)c1
InChIInChI=1S/C18H21NS/c1-14-5-3-6-15(2)18(14)10-9-16-7-4-8-17(13-16)20-12-11-19/h3-10,13H,11-12,19H2,1-2H3/b10-9+
InChIKeyJXMWFGDSUMHILQ-MDZDMXLPSA-N
MW283.44 g/mol
LogP4.52
Rot. Bonds5

About 2-[3-[(E)-2-(2,6-dimethylphenyl)ethenyl]phenyl]sulfanylethanamine

2-[3-[(E)-2-(2,6-dimethylphenyl)ethenyl]phenyl]sulfanylethanamine (PubChem CID 25100879) has the molecular formula C18H21NS and a molecular weight of 283.44 g/mol. Its IUPAC name is 2-[3-[(E)-2-(2,6-dimethylphenyl)ethenyl]phenyl]sulfanylethanamine.

Molecular Properties

Compound Name2-[3-[(E)-2-(2,6-dimethylphenyl)ethenyl]phenyl]sulfanylethanamine
PubChem CID25100879
Molecular FormulaC18H21NS
Molecular Weight283.44 g/mol
Exact Mass283.14
IUPAC Name2-[3-[(E)-2-(2,6-dimethylphenyl)ethenyl]phenyl]sulfanylethanamine
SMILESCc1cccc(C)c1/C=C/c1cccc(SCCN)c1
InChIInChI=1S/C18H21NS/c1-14-5-3-6-15(2)18(14)10-9-16-7-4-8-17(13-16)20-12-11-19/h3-10,13H,11-12,19H2,1-2H3/b10-9+
InChIKeyJXMWFGDSUMHILQ-MDZDMXLPSA-N
XLogP4.52
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-2-(2,6-dimethylphenyl)ethenyl]phenyl]sulfanylethanamine?
The IUPAC name of 2-[3-[(E)-2-(2,6-dimethylphenyl)ethenyl]phenyl]sulfanylethanamine (CID 25100879) is 2-[3-[(E)-2-(2,6-dimethylphenyl)ethenyl]phenyl]sulfanylethanamine.
What is the SMILES notation for 2-[3-[(E)-2-(2,6-dimethylphenyl)ethenyl]phenyl]sulfanylethanamine?
The canonical SMILES for 2-[3-[(E)-2-(2,6-dimethylphenyl)ethenyl]phenyl]sulfanylethanamine is Cc1cccc(C)c1/C=C/c1cccc(SCCN)c1.
What is the InChIKey of 2-[3-[(E)-2-(2,6-dimethylphenyl)ethenyl]phenyl]sulfanylethanamine?
The InChIKey is JXMWFGDSUMHILQ-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H21NS/c1-14-5-3-6-15(2)18(14)10-9-16-7-4-8-17(13-16)20-12-11-19/h3-10,13H,11-12,19H2,1-2H3/b10-9+.
What are the key properties of 2-[3-[(E)-2-(2,6-dimethylphenyl)ethenyl]phenyl]sulfanylethanamine?
2-[3-[(E)-2-(2,6-dimethylphenyl)ethenyl]phenyl]sulfanylethanamine has a molecular weight of 283.44 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-2-(2,6-dimethylphenyl)ethenyl]phenyl]sulfanylethanamine is sourced from PubChem (CID 25100879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).