2-[[2-(2-aminoethylsulfanylmethyl)-4,5-dimethylphenyl]methylsulfanyl]ethanamine

C14H24N2S2 — CID 12521224

IUPAC2-[[2-(2-aminoethylsulfanylmethyl)-4,5-dimethylphenyl]methylsulfanyl]ethanamine
SMILESCc1cc(CSCCN)c(CSCCN)cc1C
InChIInChI=1S/C14H24N2S2/c1-11-7-13(9-17-5-3-15)14(8-12(11)2)10-18-6-4-16/h7-8H,3-6,9-10,15-16H2,1-2H3
InChIKeyABJZJHCACJPGAS-UHFFFAOYSA-N
MW284.49 g/mol
LogP2.69
Rot. Bonds8

About 2-[[2-(2-aminoethylsulfanylmethyl)-4,5-dimethylphenyl]methylsulfanyl]ethanamine

2-[[2-(2-aminoethylsulfanylmethyl)-4,5-dimethylphenyl]methylsulfanyl]ethanamine (PubChem CID 12521224) has the molecular formula C14H24N2S2 and a molecular weight of 284.49 g/mol. Its IUPAC name is 2-[[2-(2-aminoethylsulfanylmethyl)-4,5-dimethylphenyl]methylsulfanyl]ethanamine.

Molecular Properties

Compound Name2-[[2-(2-aminoethylsulfanylmethyl)-4,5-dimethylphenyl]methylsulfanyl]ethanamine
PubChem CID12521224
Molecular FormulaC14H24N2S2
Molecular Weight284.49 g/mol
Exact Mass284.14
IUPAC Name2-[[2-(2-aminoethylsulfanylmethyl)-4,5-dimethylphenyl]methylsulfanyl]ethanamine
SMILESCc1cc(CSCCN)c(CSCCN)cc1C
InChIInChI=1S/C14H24N2S2/c1-11-7-13(9-17-5-3-15)14(8-12(11)2)10-18-6-4-16/h7-8H,3-6,9-10,15-16H2,1-2H3
InChIKeyABJZJHCACJPGAS-UHFFFAOYSA-N
XLogP2.69
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.49
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-aminoethylsulfanylmethyl)-4,5-dimethylphenyl]methylsulfanyl]ethanamine?
The IUPAC name of 2-[[2-(2-aminoethylsulfanylmethyl)-4,5-dimethylphenyl]methylsulfanyl]ethanamine (CID 12521224) is 2-[[2-(2-aminoethylsulfanylmethyl)-4,5-dimethylphenyl]methylsulfanyl]ethanamine.
What is the SMILES notation for 2-[[2-(2-aminoethylsulfanylmethyl)-4,5-dimethylphenyl]methylsulfanyl]ethanamine?
The canonical SMILES for 2-[[2-(2-aminoethylsulfanylmethyl)-4,5-dimethylphenyl]methylsulfanyl]ethanamine is Cc1cc(CSCCN)c(CSCCN)cc1C.
What is the InChIKey of 2-[[2-(2-aminoethylsulfanylmethyl)-4,5-dimethylphenyl]methylsulfanyl]ethanamine?
The InChIKey is ABJZJHCACJPGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2S2/c1-11-7-13(9-17-5-3-15)14(8-12(11)2)10-18-6-4-16/h7-8H,3-6,9-10,15-16H2,1-2H3.
What are the key properties of 2-[[2-(2-aminoethylsulfanylmethyl)-4,5-dimethylphenyl]methylsulfanyl]ethanamine?
2-[[2-(2-aminoethylsulfanylmethyl)-4,5-dimethylphenyl]methylsulfanyl]ethanamine has a molecular weight of 284.49 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-aminoethylsulfanylmethyl)-4,5-dimethylphenyl]methylsulfanyl]ethanamine is sourced from PubChem (CID 12521224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).