2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylethanamine

C12H23NS — CID 14537476

IUPAC2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylethanamine
SMILESCC(C)=CCC/C(C)=C/CSCCN
InChIInChI=1S/C12H23NS/c1-11(2)5-4-6-12(3)7-9-14-10-8-13/h5,7H,4,6,8-10,13H2,1-3H3/b12-7+
InChIKeyUDCXCOAMUHQEJL-KPKJPENVSA-N
MW213.39 g/mol
LogP3.37
Rot. Bonds7

About 2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylethanamine

2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylethanamine (PubChem CID 14537476) has the molecular formula C12H23NS and a molecular weight of 213.39 g/mol. Its IUPAC name is 2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylethanamine.

Molecular Properties

Compound Name2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylethanamine
PubChem CID14537476
Molecular FormulaC12H23NS
Molecular Weight213.39 g/mol
Exact Mass213.16
IUPAC Name2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylethanamine
SMILESCC(C)=CCC/C(C)=C/CSCCN
InChIInChI=1S/C12H23NS/c1-11(2)5-4-6-12(3)7-9-14-10-8-13/h5,7H,4,6,8-10,13H2,1-3H3/b12-7+
InChIKeyUDCXCOAMUHQEJL-KPKJPENVSA-N
XLogP3.37
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.39
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylethanamine?
The IUPAC name of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylethanamine (CID 14537476) is 2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylethanamine.
What is the SMILES notation for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylethanamine?
The canonical SMILES for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylethanamine is CC(C)=CCC/C(C)=C/CSCCN.
What is the InChIKey of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylethanamine?
The InChIKey is UDCXCOAMUHQEJL-KPKJPENVSA-N. The full InChI is InChI=1S/C12H23NS/c1-11(2)5-4-6-12(3)7-9-14-10-8-13/h5,7H,4,6,8-10,13H2,1-3H3/b12-7+.
What are the key properties of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylethanamine?
2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylethanamine has a molecular weight of 213.39 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylethanamine is sourced from PubChem (CID 14537476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).